UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-cyclopropyl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydropyri 2-cyclopropyl-N-[4-(trifluoromet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 31 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 31 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.76 14.6 -8.99 1 5 0 54 493.455 6 ↓

Analogs

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Popular Name: 2-isopropyl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydropyrimi 2-isopropyl-N-[4-(trifluoromethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 51 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 51 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.45 14.18 -8.58 1 5 0 54 495.471 6 ↓

Analogs

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Popular Name: 2-methyl-2-[4-[[2-morpholino-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azep 2-methyl-2-[4-[[2-morpholino-7-[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 37 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.15 16.08 -13.1 1 8 0 90 537.59 6 ↓
Lo Low (pH 4.5-6) 6.15 16.41 -34.54 2 8 1 91 538.598 6 ↓

Analogs

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Popular Name: N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-a N-(4-tert-butylphenyl)-7-[3-(tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 25 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 25 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.11 14.34 -8.12 1 5 0 54 441.501 5 ↓

Analogs

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Popular Name: 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamid 2-[4-[4-(trifluoromethyl)anilino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2360 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 2360 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 9.45 -12.79 3 7 0 97 428.418 5 ↓
Lo Low (pH 4.5-6) 3.23 9.91 -46.14 4 7 1 98 429.426 5 ↓

Analogs

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Popular Name: 2-morpholino-7-[3-(trifluoromethyl)-2-pyridyl]-N-[5-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydrop 2-morpholino-7-[3-(trifluorometh…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 38 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 38 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.21 14.95 -12.2 1 8 0 79 539.484 6 ↓

Analogs

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Popular Name: 2-isopropyl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydro 2-isopropyl-N-[5-(trifluoromethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 70 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.10 12.09 -11.62 1 7 0 80 497.447 6 ↓

Analogs

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Popular Name: 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamid 2-[4-[4-(trifluoromethyl)anilino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2780 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 2780 0.24 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 7.53 -14.09 3 8 0 114 464.473 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-[4-[[2-morpholino-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azep 2-methyl-2-[4-[[2-morpholino-7-[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 230 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 230 0.23 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.61 16.41 -52.52 1 9 -1 107 555.581 7 ↓
Lo Low (pH 4.5-6) 5.61 16.73 -62.52 2 9 0 108 556.589 7 ↓

Analogs

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Popular Name: 2-(1-piperidyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrah 2-(1-piperidyl)-N-[5-(trifluorom…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 21 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 21 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.83 15.67 -12.06 1 8 0 83 538.5 6 ↓
Mid Mid (pH 6-8) 5.83 15.97 -33.25 2 8 1 84 539.508 6 ↓
Mid Mid (pH 6-8) 5.83 14.57 -27.44 2 8 1 84 539.508 6 ↓

Analogs

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Popular Name: 2-isopropyl-7-(3-methylsulfonyl-2-pyridyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[ 2-isopropyl-7-(3-methylsulfonyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1940 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 1940 0.23 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 10.7 -13.87 1 7 0 88 505.566 6 ↓

Analogs

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Popular Name: 5-chloro-6-[2-isopropyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl] 5-chloro-6-[2-isopropyl-4-[4-(tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 4220 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 4220 0.21 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.78 14.35 -43.66 1 7 -1 94 504.92 6 ↓
Lo Low (pH 4.5-6) 5.78 14.82 -41.32 2 7 0 95 505.928 6 ↓

Analogs

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Popular Name: 2-(1-piperidyl)-7-[3-(trifluoromethyl)-2-pyridyl]-N-[5-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahyd 2-(1-piperidyl)-7-[3-(trifluorom…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 43 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 43 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.28 17.41 -11.51 1 7 0 70 537.512 6 ↓
Mid Mid (pH 6-8) 6.28 16.36 -26.76 2 7 1 71 538.52 6 ↓
Mid Mid (pH 6-8) 6.28 17.7 -29.91 2 7 1 71 538.52 6 ↓

Analogs

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Popular Name: 7-(3-chloro-2-pyridyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 7-(3-chloro-2-pyridyl)-N-[4-(tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 907 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 907 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.09 12.68 -8.27 1 5 0 54 419.838 4 ↓
Lo Low (pH 4.5-6) 5.09 13.15 -41.94 2 5 1 55 420.846 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-methylsulfonyl-2-pyridyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin 7-(3-methylsulfonyl-2-pyridyl)-N…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2330 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 2330 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.72 9.59 -14.2 1 7 0 88 463.485 5 ↓

Analogs

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Popular Name: 2-morpholino-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydr 2-morpholino-N-[5-(trifluorometh…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 13.22 -12.88 1 9 0 92 540.472 6 ↓

Analogs

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Popular Name: N-methyl-2-(3-pyridyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]az N-methyl-2-(3-pyridyl)-N-[[(2S)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 7.76 -54.18 2 6 1 68 340.451 4 ↓

Analogs

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Popular Name: N-methyl-2-(3-pyridyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]az N-methyl-2-(3-pyridyl)-N-[[(2R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 7.72 -54.95 2 6 1 68 340.451 4 ↓

Analogs

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Popular Name: 2-[[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]methyl]-3H-quinazolin-4-one 2-[[(2,7-dimethyl-5,6,8,9-tetrah…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 7.87 -49.82 3 7 1 88 351.434 3 ↓
Hi High (pH 8-9.5) 1.27 5.76 -11.43 2 7 0 87 350.426 3 ↓

Analogs

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Popular Name: (2S)-2-phenyl-2-[[2-(4-pyridyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethanol (2S)-2-phenyl-2-[[2-(4-pyridyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 6.03 -52.51 4 6 1 88 362.457 5 ↓

Analogs

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Popular Name: 1-[2-methyl-4-[methyl(2-morpholinoethyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone 1-[2-methyl-4-[methyl(2-morpholi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.20 5.87 -40.58 1 7 1 63 348.471 4 ↓
Mid Mid (pH 6-8) 0.20 8.13 -94.81 2 7 2 64 349.479 4 ↓
Mid Mid (pH 6-8) 0.20 5.62 -11.35 0 7 0 62 347.463 4 ↓

Analogs

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Popular Name: 1-[2-methyl-4-[2-(2-pyridylsulfanyl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanon 1-[2-methyl-4-[2-(2-pyridylsulfa…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.40 8.24 -39.68 2 6 1 72 358.491 5 ↓
Mid Mid (pH 6-8) 1.40 7.8 -13 1 6 0 71 357.483 5 ↓

Analogs

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Popular Name: (2S)-N-methyl-2-[[2-(2-pyridyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]butanamide (2S)-N-methyl-2-[[2-(2-pyridyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 4.49 -51.74 4 7 1 96 341.439 5 ↓

Analogs

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Popular Name: (2R)-N-methyl-2-[[2-(2-pyridyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]butanamide (2R)-N-methyl-2-[[2-(2-pyridyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 4.49 -51.58 4 7 1 96 341.439 5 ↓

Analogs

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Popular Name: 2,7-dimethyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 2,7-dimethyl-N-[(1S)-1-(1-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 8.17 -96.9 3 6 2 61 302.426 3 ↓
Hi High (pH 8-9.5) 1.05 5.66 -9.27 1 6 0 59 300.41 3 ↓
Mid Mid (pH 6-8) 1.05 7.77 -45.52 2 6 1 60 301.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 2,7-dimethyl-N-[(1R)-1-(1-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 8.18 -96.47 3 6 2 61 302.426 3 ↓
Hi High (pH 8-9.5) 1.05 5.65 -9.23 1 6 0 59 300.41 3 ↓
Mid Mid (pH 6-8) 1.05 7.77 -45.13 2 6 1 60 301.418 3 ↓

Analogs

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Popular Name: 6-[2-[(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]ethyl]pyrimidin-4-ol 6-[2-[(2,7-dimethyl-5,6,8,9-tetr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.50 6.68 -54.52 3 7 1 88 315.401 4 ↓
Hi High (pH 8-9.5) 0.50 4.55 -16.78 2 7 0 87 314.393 4 ↓

Analogs

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Popular Name: 1-[4-[(5-ethyl-2-pyridyl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone 1-[4-[(5-ethyl-2-pyridyl)methyla…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 8.15 -38.15 2 6 1 72 340.451 4 ↓
Mid Mid (pH 6-8) 1.22 7.8 -12.07 1 6 0 71 339.443 4 ↓
Lo Low (pH 4.5-6) 1.22 8.54 -87.66 3 6 2 74 341.459 4 ↓

Analogs

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Popular Name: 1-[2-methyl-4-[[(1S)-1-methyl-3-pyrazol-1-yl-propyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7 1-[2-methyl-4-[[(1S)-1-methyl-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.75 8.24 -42.57 2 7 1 77 343.455 5 ↓
Mid Mid (pH 6-8) 0.75 7.83 -13.37 1 7 0 76 342.447 5 ↓

Analogs

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Popular Name: 1-[2-methyl-4-[[(1R)-1-methyl-3-pyrazol-1-yl-propyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7 1-[2-methyl-4-[[(1R)-1-methyl-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.75 8.24 -41.92 2 7 1 77 343.455 5 ↓
Mid Mid (pH 6-8) 0.75 7.84 -13.09 1 7 0 76 342.447 5 ↓

Analogs

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Popular Name: 1-[4-[[(2S)-2-hydroxy-3-methoxy-propyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl] 1-[4-[[(2S)-2-hydroxy-3-methoxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.58 2.39 -40.23 3 7 1 89 309.39 5 ↓
Mid Mid (pH 6-8) -0.58 1.96 -12.42 2 7 0 88 308.382 5 ↓

Analogs

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Popular Name: 1-[4-[[(2R)-2-hydroxy-3-methoxy-propyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl] 1-[4-[[(2R)-2-hydroxy-3-methoxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.58 2.34 -40.3 3 7 1 89 309.39 5 ↓
Mid Mid (pH 6-8) -0.58 1.91 -12.49 2 7 0 88 308.382 5 ↓

Analogs

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Popular Name: 2,7-dimethyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4 2,7-dimethyl-N-[(1S)-1-(4,5,6,7-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 10.22 -93.29 3 5 2 56 359.543 3 ↓
Hi High (pH 8-9.5) 2.58 7.7 -6.63 1 5 0 54 357.527 3 ↓
Mid Mid (pH 6-8) 2.58 9.81 -41.4 2 5 1 55 358.535 3 ↓

Analogs

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Popular Name: 2,7-dimethyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4 2,7-dimethyl-N-[(1R)-1-(4,5,6,7-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 10.23 -93.28 3 5 2 56 359.543 3 ↓
Hi High (pH 8-9.5) 2.58 7.7 -6.59 1 5 0 54 357.527 3 ↓
Mid Mid (pH 6-8) 2.58 9.81 -41.43 2 5 1 55 358.535 3 ↓

Analogs

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Popular Name: N-[(1-ethylpyrazol-4-yl)methyl]-2-(3-pyridyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine N-[(1-ethylpyrazol-4-yl)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 7.02 -54.02 3 7 1 85 350.45 5 ↓

Analogs

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Popular Name: 2-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d 2-methyl-N-[(4-methyl-5,6,7,8-te…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 7.4 -98.32 4 6 2 81 340.475 3 ↓
Mid Mid (pH 6-8) 1.31 7.02 -50.21 3 6 1 80 339.467 3 ↓

Analogs

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Popular Name: 1-[2-methyl-4-[3-(3-pyridylamino)propylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone 1-[2-methyl-4-[3-(3-pyridylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 6.52 -41.95 3 7 1 84 355.466 6 ↓
Mid Mid (pH 6-8) 0.76 6.12 -14.35 2 7 0 83 354.458 6 ↓
Lo Low (pH 4.5-6) 0.76 6.99 -78.66 4 7 2 86 356.474 6 ↓

Analogs

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Popular Name: 2,7-dimethyl-N-[3-(4-methylthiazol-5-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 2,7-dimethyl-N-[3-(4-methylthiaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 8.97 -98.73 3 5 2 56 333.505 5 ↓
Hi High (pH 8-9.5) 2.18 6.44 -9.67 1 5 0 54 331.489 5 ↓
Mid Mid (pH 6-8) 2.18 8.57 -46.82 2 5 1 55 332.497 5 ↓

Analogs

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Popular Name: 2,7-dimethyl-N-[[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]a 2,7-dimethyl-N-[[(2S)-2-methyl-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 10.21 -96.79 3 5 2 53 340.471 3 ↓
Hi High (pH 8-9.5) 2.50 7.68 -7.51 1 5 0 50 338.455 3 ↓
Mid Mid (pH 6-8) 2.50 9.8 -44.18 2 5 1 51 339.463 3 ↓

Analogs

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Popular Name: 2,7-dimethyl-N-[[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]a 2,7-dimethyl-N-[[(2R)-2-methyl-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 10.2 -96.59 3 5 2 53 340.471 3 ↓
Hi High (pH 8-9.5) 2.50 7.67 -7.59 1 5 0 50 338.455 3 ↓
Mid Mid (pH 6-8) 2.50 9.79 -44.16 2 5 1 51 339.463 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidyl]ethyl]morpholin 4-[(1R)-1-[1-(2-methyl-6,7,8,9-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 6.57 -52.36 2 6 1 58 360.526 3 ↓
Mid Mid (pH 6-8) 1.34 8.38 -96.46 3 6 2 59 361.534 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidyl]ethyl]morpholin 4-[(1S)-1-[1-(2-methyl-6,7,8,9-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 6.64 -51.93 2 6 1 58 360.526 3 ↓
Mid Mid (pH 6-8) 1.34 8.49 -96.08 3 6 2 59 361.534 3 ↓

Analogs

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Popular Name: N-[[(2R)-2-methyltetrahydrofuran-2-yl]methyl]-2-(4-pyridyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]aze N-[[(2R)-2-methyltetrahydrofuran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 6.4 -51.4 3 6 1 77 340.451 4 ↓

Analogs

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Popular Name: N-[[(2S)-2-methyltetrahydrofuran-2-yl]methyl]-2-(4-pyridyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]aze N-[[(2S)-2-methyltetrahydrofuran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 6.4 -51.68 3 6 1 77 340.451 4 ↓

Analogs

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Popular Name: 2,7-dimethyl-N-[2-(4-methyltriazol-1-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 2,7-dimethyl-N-[2-(4-methyltriaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.48 6.96 -106.9 3 7 2 74 303.414 4 ↓
Hi High (pH 8-9.5) 0.48 4.43 -15.98 1 7 0 72 301.398 4 ↓
Mid Mid (pH 6-8) 0.48 6.55 -56.56 2 7 1 73 302.406 4 ↓

Analogs

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Popular Name: 1-[4-[[(1R)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4, 1-[4-[[(1R)-1-(1-ethyl-3,5-dimet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 9.05 -41.7 2 7 1 77 371.509 4 ↓
Mid Mid (pH 6-8) 1.23 8.64 -13.87 1 7 0 76 370.501 4 ↓
Lo Low (pH 4.5-6) 1.23 9.19 -81.21 3 7 2 78 372.517 4 ↓

Analogs

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Popular Name: 1-[4-[[(1S)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4, 1-[4-[[(1S)-1-(1-ethyl-3,5-dimet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 9.04 -41.67 2 7 1 77 371.509 4 ↓
Mid Mid (pH 6-8) 1.23 8.66 -13.8 1 7 0 76 370.501 4 ↓
Lo Low (pH 4.5-6) 1.23 9.18 -81.23 3 7 2 78 372.517 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-(3,5-dimethylisoxazol-4-yl)propylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-y 1-[4-[3-(3,5-dimethylisoxazol-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 8.41 -45.73 2 7 1 85 358.466 5 ↓
Mid Mid (pH 6-8) 1.25 8 -16.19 1 7 0 84 357.458 5 ↓

Analogs

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Popular Name: N-[(3-ethoxy-4-methoxy-phenyl)methyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine N-[(3-ethoxy-4-methoxy-phenyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 9.73 -99.68 3 6 2 62 358.486 6 ↓
Hi High (pH 8-9.5) 2.14 7.19 -9.22 1 6 0 60 356.47 6 ↓
Mid Mid (pH 6-8) 2.14 9.32 -46.58 2 6 1 61 357.478 6 ↓

Analogs

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Popular Name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine N-(2,1,3-benzoxadiazol-5-ylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 7.37 -122.67 3 7 2 86 326.404 3 ↓
Mid Mid (pH 6-8) 1.70 7 -61.33 2 7 1 85 325.396 3 ↓

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