UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1846101
1846101

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Popular Name: LS-136509 LS-136509

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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) 2.56 7.61 -31.29 1 3 1 30 229.303 2 ↓

Analogs

1844865
1844865

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Popular Name: RS-37326 RS-37326

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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) 2.26 0.86 -47.56 0 5 -1 71 284.291 4 ↓

Analogs

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Popular Name: 1-methyl-N-phenyl-pyrrolidin-2-imine 1-methyl-N-phenyl-pyrrolidin-2-i…

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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) -1.86 6.97 -25.44 1 2 1 15 175.255 2 ↓
Hi High (pH 8-9.5) 2.37 6.32 -6.32 0 2 0 16 174.247 1 ↓

Analogs

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Popular Name: 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)imidazol-2-yl]-1,5-dimethyl-2-phenyl-py 4-[1-(6,7-dihydro-5H-pyrrolo[2,1…

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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) 1.14 11.36 -26.12 0 8 0 75 375.436 4 ↓

Analogs

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Popular Name: 3-[[2-(9H-fluoren-2-yl)imidazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole 3-[[2-(9H-fluoren-2-yl)imidazol-…

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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) 3.62 14.01 -19.66 0 5 0 49 353.429 3 ↓
Mid Mid (pH 6-8) 3.62 14.35 -42.66 1 5 1 50 354.437 3 ↓

Analogs

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Popular Name: (1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-1-phenyl-ethanamine (1R)-1-(6,7-dihydro-5H-pyrrolo[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) 1.39 6.1 -53.47 3 4 1 58 229.307 2 ↓
Mid Mid (pH 6-8) 1.39 5.88 -12.59 2 4 0 57 228.299 2 ↓

Analogs

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Popular Name: (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-1-phenyl-ethanamine (1S)-1-(6,7-dihydro-5H-pyrrolo[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) 1.39 6.19 -53.64 3 4 1 58 229.307 2 ↓
Mid Mid (pH 6-8) 1.39 5.94 -11.73 2 4 0 57 228.299 2 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-acetamide 2-(3-aminophenyl)-N-(6,7-dihydro…

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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) -0.04 6.82 -14.01 2 6 0 77 285.351 4 ↓

Analogs

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Popular Name: N-cyclopropyl-methyl-oxo-N-(2-pyridylmethyl)BLAHcarboxamide N-cyclopropyl-methyl-oxo-N-(2-py…

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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) 1.88 9.84 -22.4 0 6 0 68 380.473 4 ↓
Lo Low (pH 4.5-6) 1.88 9.27 -51.53 1 6 1 69 381.481 4 ↓

Analogs

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Popular Name: N-[2-(morpholine-4-carbonyl)benzofuran-3-yl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbox N-[2-(morpholine-4-carbonyl)benz…

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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) 2.11 8.21 -17.85 1 9 0 107 458.474 3 ↓

Analogs

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Popular Name: [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxo-ethyl] [2-[ethyl-[(3-fluorophenyl)methy…

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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) 2.94 12.25 -22.48 0 7 0 82 443.5 7 ↓

Analogs

36234518
36234518

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Popular Name: (5-bromo-2-methoxy-phenyl)methyl (5-bromo-2-methoxy-phenyl)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) 4.07 10.21 -15.28 0 6 0 70 449.326 5 ↓

Analogs

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Popular Name: [2-[(6-methoxy-2-naphthyl)methyl-methyl-amino]-2-oxo-ethyl] [2-[(6-methoxy-2-naphthyl)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) 3.64 13.02 -23.48 0 8 0 91 491.569 7 ↓

Analogs

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Popular Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] [2-(6,7-dimethoxy-3,4-dihydro-1H…

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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) 2.04 10.86 -22.78 0 9 0 100 483.546 6 ↓

Analogs

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Popular Name: [(6S)-5-ethoxycarbonyl-6-(2-furyl)-2-oxo-3,6-dihydro-1H-pyrimidin-4-yl]methyl [(6S)-5-ethoxycarbonyl-6-(2-fury…

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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) 2.62 8.5 -20.17 2 11 0 142 498.517 8 ↓

Analogs

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Popular Name: [(6R)-5-ethoxycarbonyl-6-(2-furyl)-2-oxo-3,6-dihydro-1H-pyrimidin-4-yl]methyl [(6R)-5-ethoxycarbonyl-6-(2-fury…

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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) 2.62 8.48 -20 2 11 0 142 498.517 8 ↓

Analogs

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Popular Name: [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxo-ethyl] [2-[cyclohexyl-[(4-fluorophenyl)…

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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) 4.50 14.68 -20.61 0 7 0 82 497.592 7 ↓

Analogs

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Popular Name: [2-[[(1R)-1-(1-naphthyl)ethyl]amino]-2-oxo-ethyl] [2-[[(1R)-1-(1-naphthyl)ethyl]am…

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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) 3.90 12.35 -20.32 1 7 0 90 461.543 6 ↓

Analogs

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Popular Name: [2-[[(1S)-1-(1-naphthyl)ethyl]amino]-2-oxo-ethyl] [2-[[(1S)-1-(1-naphthyl)ethyl]am…

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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) 3.90 12.68 -21.66 1 7 0 90 461.543 6 ↓

Analogs

11998669
11998669

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Popular Name: (3S)-3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]triazol-3-ylmethyl)-3-phenyl-pr (3S)-3-(1,3-benzodioxol-5-yl)-N-…

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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) 2.21 -1.06 -18.74 1 7 0 78 390.443 6 ↓

Analogs

11998665
11998665

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Popular Name: (3R)-3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]triazol-3-ylmethyl)-3-phenyl-pr (3R)-3-(1,3-benzodioxol-5-yl)-N-…

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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) 2.21 -1.06 -19.9 1 7 0 78 390.443 6 ↓

Analogs

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Popular Name: 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethanol 6,7-Dihydro-5H-pyrrolo[1,2-a]imi…

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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) -0.01 1.84 -28.39 2 3 1 39 139.178 1 ↓
Mid Mid (pH 6-8) -0.01 1.42 -13 1 3 0 38 138.17 1 ↓

Analogs

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Popular Name: 2-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-amine 2-(2,5-dihydro-1H-pyrrol-1-yl)et…

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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) -4.46 2.02 -102.71 3 2 2 31 114.192 2 ↓
Hi High (pH 8-9.5) -4.46 1.64 -29.41 2 2 1 29 113.184 2 ↓

Analogs

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Popular Name: 4-(2,5-dihydro-1H-pyrrol-1-yl)piperidine 4-(2,5-dihydro-1H-pyrrol-1-yl)pi…

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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) -3.57 4.74 -92.11 2 2 2 20 154.257 1 ↓
Hi High (pH 8-9.5) -3.57 3.4 -29.2 1 2 1 15 153.249 1 ↓

Analogs

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Popular Name: 3-(2,4-difluorophenyl)-1-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)urea 3-(2,4-difluorophenyl)-1-(9-oxo-…

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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) 2.91 7.14 -16.1 2 6 0 76 356.332 2 ↓

Analogs

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Popular Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)urea 3-(2,3-dihydro-1,4-benzodioxin-6…

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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) 2.16 6.16 -20.99 2 8 0 94 378.388 2 ↓

Analogs

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Popular Name: 2-chloro-4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-5-methoxy-aniline 2-chloro-4-(6,7-dihydro-5H-pyrro…

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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) 2.07 5.55 -15.41 2 5 0 66 264.716 2 ↓

Analogs

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Popular Name: (2S)-3-[(3aR,7aS)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aR,7aS)-3a,7a-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 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) 3.15 12.3 -53.63 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 13.15 -64.16 5 10 0 153 643.829 15 ↓

Analogs

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Popular Name: (2S)-3-[(3aR,7aR)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aR,7aR)-3a,7a-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 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) 3.15 11.68 -56.11 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 12.43 -66.84 5 10 0 153 643.829 15 ↓

Analogs

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Popular Name: (2S)-3-[(3aS,7aS)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aS,7aS)-3a,7a-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 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) 3.15 12.31 -53.67 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 13.21 -63.74 5 10 0 153 643.829 15 ↓

Analogs

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Popular Name: (2S)-3-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aS,7aR)-3a,7a-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 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) 3.15 11.67 -55.73 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 12.59 -62.76 5 10 0 153 643.829 15 ↓

Analogs

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Popular Name: N-[3-(2-furylmethoxy)propyl]-methyl-oxo-BLAHcarboxamide N-[3-(2-furylmethoxy)propyl]-met…

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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 6.72 -19.41 1 7 0 86 387.461 7 ↓

Analogs

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Popular Name: 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)methyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1, 2-[(4-methyl-5-oxo-[1,2,4]triazo…

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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) 0.34 11.54 -24.48 0 10 0 120 389.375 2 ↓

Analogs

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Popular Name: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-(6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]triazol 1-[3-(2-chlorophenyl)-1-(4-fluor…

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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) 3.06 1.21 -59.29 2 6 1 65 423.903 6 ↓

Analogs

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Popular Name: 3-(6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]triazol-3-yl)-1-ethyl-pyrazol-4-amine 3-(6,7-dihydro-5H-pyrrolo[1,2-d]…

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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) 0.11 4.42 -14.26 2 6 0 75 218.264 2 ↓

Analogs

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Popular Name: 5-(6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]triazol-3-yl)-1-methyl-pyrazol-4-amine 5-(6,7-dihydro-5H-pyrrolo[1,2-d]…

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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) -0.27 3.53 -14.46 2 6 0 75 204.237 1 ↓

Analogs

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Popular Name: 1-(6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]triazol-3-ylmethyl)-1,2,4-triazol-3-amine 1-(6,7-dihydro-5H-pyrrolo[1,2-d]…

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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) -1.10 -0.98 -17.49 2 7 0 87 205.225 2 ↓

Analogs

6608868
6608868

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Popular Name: methyl-oxo-N-(2-pyridyl)BLAHcarboxamide methyl-oxo-N-(2-pyridyl)BLAHcarb…

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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) 1.84 7.36 -20.99 1 6 0 77 326.381 2 ↓

Analogs

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Popular Name: 4-(6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]triazol-3-ylmethylamino)-3-nitro-benzonitrile 4-(6,7-dihydro-5H-pyrrolo[1,2-d]…

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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) 0.88 7.85 -21.03 1 8 0 112 284.279 4 ↓

Analogs

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Popular Name: 9-oxo-N-(2-pyridyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide 9-oxo-N-(2-pyridyl)-2,3-dihydro-…

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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) 1.44 7.5 -20.28 1 6 0 77 306.325 2 ↓

Analogs

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Popular Name: N'-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]prop-2-enoyl]-9-oxo-2,3-dihydro-1H-pyrr N'-[(E)-3-[5-chloro-1-(4-fluorop…

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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) 2.73 10.05 -17.87 2 9 0 111 506.925 5 ↓

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-ca N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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 11.06 -37 1 7 1 68 357.463 5 ↓
Hi High (pH 8-9.5) 1.70 8.58 -13.19 0 7 0 67 356.455 5 ↓

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-car N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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) 2.46 12.26 -34.17 1 7 1 68 385.517 7 ↓
Hi High (pH 8-9.5) 2.46 10.11 -13.15 0 7 0 67 384.509 7 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tri N-(2-dimethylaminoethyl)-N-(6-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) 1.74 10.21 -38.24 1 8 1 78 387.489 6 ↓
Hi High (pH 8-9.5) 1.74 7.86 -13.02 0 8 0 76 386.481 6 ↓

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(2-diethylaminoethyl)-N-(6-met…

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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) 2.49 11.54 -35.66 1 8 1 78 415.543 8 ↓
Hi High (pH 8-9.5) 2.49 9.43 -12.9 0 8 0 76 414.535 8 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(2-dimethylaminoethyl)-N-(6-et…

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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) 2.11 11.13 -38.06 1 8 1 78 401.516 7 ↓
Hi High (pH 8-9.5) 2.11 8.79 -12.74 0 8 0 76 400.508 7 ↓

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triaz N-(2-diethylaminoethyl)-N-(6-eth…

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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) 2.86 12.49 -35.8 1 8 1 78 429.57 9 ↓
Hi High (pH 8-9.5) 2.86 10.32 -12.69 0 8 0 76 428.562 9 ↓

Analogs

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Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(6-chloro-1,3-benzothiazol-2-y…

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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) 2.36 11.44 -36.86 1 7 1 68 391.908 5 ↓
Hi High (pH 8-9.5) 2.36 9.09 -10.55 0 7 0 67 390.9 5 ↓

Analogs

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Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triaz N-(6-chloro-1,3-benzothiazol-2-y…

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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) 3.11 12.8 -34.58 1 7 1 68 419.962 7 ↓
Hi High (pH 8-9.5) 3.11 10.61 -10.48 0 7 0 67 418.954 7 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]tria N-(2-dimethylaminoethyl)-N-(6-fl…

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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) 1.84 10.99 -37.41 1 7 1 68 375.453 5 ↓
Hi High (pH 8-9.5) 1.84 8.52 -11.35 0 7 0 67 374.445 5 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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