UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl 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) 4.47 9.95 -8.54 0 4 0 42 310.806 5 ↓

Analogs

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Popular Name: 5-chloro-2-[(5-methylthiazol-2-yl)amino]benzenecarbothioamide 5-chloro-2-[(5-methylthiazol-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) 3.61 6.3 -10.94 3 3 0 51 283.809 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(4-methylthiazol-2-yl)amino]benzenecarbothioamide 5-chloro-2-[(4-methylthiazol-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) 3.61 5.78 -14.13 3 3 0 51 283.809 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(4,5-dimethylthiazol-2-yl)amino]benzenecarbothioamide 5-chloro-2-[(4,5-dimethylthiazol…

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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) 3.83 6.84 -11.41 3 3 0 51 297.836 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(5-methylthiazol-2-yl)amino]benzonitrile 5-chloro-2-[(5-methylthiazol-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) 3.57 7.59 -4.88 1 3 0 49 249.726 2 ↓

Analogs

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Popular Name: 5-chloro-2-[(4-methylthiazol-2-yl)amino]benzonitrile 5-chloro-2-[(4-methylthiazol-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) 3.57 6.6 -7.64 1 3 0 49 249.726 2 ↓

Analogs

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Popular Name: 5-chloro-2-[(4,5-dimethylthiazol-2-yl)amino]benzonitrile 5-chloro-2-[(4,5-dimethylthiazol…

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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) 3.79 8.1 -5.11 1 3 0 49 263.753 2 ↓

Analogs

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Popular Name: 5-chloro-2-[(4-ethyl-5-methyl-thiazol-2-yl)amino]benzonitrile 5-chloro-2-[(4-ethyl-5-methyl-th…

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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) 4.36 8.07 -7.84 1 3 0 49 277.78 3 ↓

Analogs

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Popular Name: 5-chloro-2-[(4-isopropylthiazol-2-yl)amino]benzonitrile 5-chloro-2-[(4-isopropylthiazol-…

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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) 4.62 7.87 -7.48 1 3 0 49 277.78 3 ↓

Analogs

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Popular Name: 2-chloro-6-[(5-methylthiazol-2-yl)amino]benzenecarbothioamide 2-chloro-6-[(5-methylthiazol-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) 3.59 6.4 -11.09 3 3 0 51 283.809 3 ↓

Analogs

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Popular Name: 2-chloro-6-[(4-methylthiazol-2-yl)amino]benzenecarbothioamide 2-chloro-6-[(4-methylthiazol-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) 3.59 5.37 -14.7 3 3 0 51 283.809 3 ↓

Analogs

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Popular Name: 2-chloro-6-[(4,5-dimethylthiazol-2-yl)amino]benzenecarbothioamide 2-chloro-6-[(4,5-dimethylthiazol…

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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) 3.81 6.89 -11.34 3 3 0 51 297.836 3 ↓

Analogs

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Popular Name: 2-chloro-6-[(4-ethyl-5-methyl-thiazol-2-yl)amino]benzenecarbothioamide 2-chloro-6-[(4-ethyl-5-methyl-th…

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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) 4.38 6.84 -14.86 3 3 0 51 311.863 4 ↓

Analogs

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Popular Name: 2-chloro-6-[(4-isopropylthiazol-2-yl)amino]benzenecarbothioamide 2-chloro-6-[(4-isopropylthiazol-…

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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) 4.64 6.64 -14.52 3 3 0 51 311.863 4 ↓

Analogs

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Popular Name: 2-[(4-tert-butylthiazol-2-yl)amino]-6-chloro-benzenecarbothioamide 2-[(4-tert-butylthiazol-2-yl)ami…

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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) 5.31 7.39 -14.2 3 3 0 51 325.89 4 ↓

Analogs

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Popular Name: 2-chloro-6-[(5-methylthiazol-2-yl)amino]benzonitrile 2-chloro-6-[(5-methylthiazol-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) 3.54 7.49 -6.32 1 3 0 49 249.726 2 ↓

Analogs

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Popular Name: 2-chloro-6-[(4-methylthiazol-2-yl)amino]benzonitrile 2-chloro-6-[(4-methylthiazol-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) 3.54 6.3 -10.03 1 3 0 49 249.726 2 ↓

Analogs

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Popular Name: 2-chloro-6-[(4,5-dimethylthiazol-2-yl)amino]benzonitrile 2-chloro-6-[(4,5-dimethylthiazol…

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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) 3.76 7.99 -6.59 1 3 0 49 263.753 2 ↓

Analogs

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Popular Name: 2-chloro-6-[(4-ethyl-5-methyl-thiazol-2-yl)amino]benzonitrile 2-chloro-6-[(4-ethyl-5-methyl-th…

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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) 4.34 7.77 -10.25 1 3 0 49 277.78 3 ↓

Analogs

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Popular Name: 2-chloro-6-[(4-isopropylthiazol-2-yl)amino]benzonitrile 2-chloro-6-[(4-isopropylthiazol-…

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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) 4.60 7.57 -9.91 1 3 0 49 277.78 3 ↓

Analogs

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Popular Name: 1-[2-(N-ethylanilino)thiazol-4-yl]ethanone 1-[2-(N-ethylanilino)thiazol-4-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) 3.31 8.41 -14.82 0 3 0 33 246.335 4 ↓

Analogs

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Popular Name: N-thiazol-2-ylbenzene-1,3-diamine N-thiazol-2-ylbenzene-1,3-diamine

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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 2.95 -7.28 3 3 0 51 191.259 2 ↓

Analogs

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Popular Name: 3-[(4-methylthiazol-2-yl)-phenyl-amino]propanenitrile 3-[(4-methylthiazol-2-yl)-phenyl…

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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) 2.47 9.22 -9.03 0 3 0 40 243.335 4 ↓

Analogs

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Popular Name: 3-(phenyl-thiazol-2-yl-amino)propanethioamide 3-(phenyl-thiazol-2-yl-amino)pro…

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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) 1.98 7.24 -12.14 2 3 0 42 263.391 5 ↓

Analogs

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Popular Name: N'-hydroxy-3-[(4-methylthiazol-2-yl)-phenyl-amino]propanamidine N'-hydroxy-3-[(4-methylthiazol-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) 2.30 5.64 -10.06 3 5 0 75 276.365 5 ↓
Lo Low (pH 4.5-6) 2.30 5.67 -28.42 4 5 1 76 277.373 5 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)thiazol-2-amine N-(4-fluorophenyl)thiazol-2-amine

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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) 3.15 5.77 -6.09 1 2 0 25 194.234 2 ↓

Analogs

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Popular Name: DNC006582 DNC006582

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 440 0.47 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 440 0.47 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) 5.92 9.8 -4.88 1 2 0 25 274.433 4 ↓

Analogs

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Popular Name: 4-tert-butyl-N-(2,3-dimethylphenyl)thiazol-2-amine 4-tert-butyl-N-(2,3-dimethylphen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 260 0.51 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 260 0.51 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) 5.73 8.86 -5.25 1 2 0 25 260.406 3 ↓

Analogs

42207778
42207778

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Popular Name: DNC006584 DNC006584

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 900 0.50 Binding ≤ 1μM
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 900 0.50 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) 5.33 8.51 -5.11 1 2 0 25 246.379 3 ↓

Analogs

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Popular Name: DNC006583 DNC006583

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR4_HUMAN P51679 C-C Chemokine Receptor Type 4, Human 2000 0.47 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) 5.35 8.32 -5.1 1 2 0 25 246.379 3 ↓

Analogs

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Popular Name: N-(4-methylthiazol-2-yl)-N-phenyl-prop-2-enamide N-(4-methylthiazol-2-yl)-N-pheny…

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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) 2.98 7.93 -13.9 0 3 0 33 244.319 3 ↓

Analogs

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Popular Name: Ethyl 2-phenylamino-5-thiazolecarboxylate Ethyl 2-phenylamino-5-thiazoleca…

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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) 3.43 0.49 -7.76 1 4 0 51 248.307 5 ↓

Analogs

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Popular Name: 2-anilino-1,3-thiazole-4-carboxylic acid 2-anilino-1,3-thiazole-4-carboxy…

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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) 2.80 -1.05 -50.69 1 4 -1 65 219.245 3 ↓

Analogs

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Popular Name: 2-[(2Z)-2-(2,5-dimethylphenyl)imino-4-methyl-thiazol-3-yl]ethanol 2-[(2Z)-2-(2,5-dimethylphenyl)im…

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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 6.26 -24.14 2 3 1 36 263.386 4 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 3.65 10.77 -18.12 0 5 0 60 348.399 6 ↓

Analogs

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Popular Name: (E)-3-[2-(N-acetylanilino)thiazol-4-yl]-N-(2-methoxyethyl)prop-2-enamide (E)-3-[2-(N-acetylanilino)thiazo…

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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) 2.03 7.01 -12.37 1 6 0 72 345.424 7 ↓

Analogs

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Popular Name: (E)-3-[2-(N-acetylanilino)thiazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide (E)-3-[2-(N-acetylanilino)thiazo…

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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) 2.30 7.29 -15.24 1 6 0 72 359.451 8 ↓

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-N-(4-methylthiazol-2-yl)-N-phenyl-propanamide (2R)-3-chloro-2-methyl-N-(4-meth…

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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) 3.69 8.99 -7.39 0 3 0 33 294.807 4 ↓

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-N-(4-methylthiazol-2-yl)-N-phenyl-propanamide (2S)-3-chloro-2-methyl-N-(4-meth…

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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) 3.69 8.95 -7.24 0 3 0 33 294.807 4 ↓

Analogs

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Popular Name: 2-(N-ethylanilino)thiazole-5-carbaldehyde 2-(N-ethylanilino)thiazole-5-car…

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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) 3.20 7.59 -7.47 0 3 0 33 232.308 4 ↓

Analogs

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Popular Name: 1-[2-(N-ethylanilino)thiazol-5-yl]ethanone 1-[2-(N-ethylanilino)thiazol-5-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) 3.31 8.27 -9.68 0 3 0 33 246.335 4 ↓

Analogs

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Popular Name: 1-[2-(N-ethylanilino)-4-methyl-thiazol-5-yl]ethanone 1-[2-(N-ethylanilino)-4-methyl-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) 3.53 8.98 -7.5 0 3 0 33 260.362 4 ↓

Analogs

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Popular Name: 2-(N-methylanilino)thiazole-5-carbaldehyde 2-(N-methylanilino)thiazole-5-ca…

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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) 2.82 7.09 -10.22 0 3 0 33 218.281 3 ↓

Analogs

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Popular Name: 1-[2-(N-methylanilino)thiazol-5-yl]ethanone 1-[2-(N-methylanilino)thiazol-5-…

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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) 2.93 7.89 -10.07 0 3 0 33 232.308 3 ↓

Analogs

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Popular Name: 1-[4-methyl-2-(N-methylanilino)thiazol-5-yl]ethanone 1-[4-methyl-2-(N-methylanilino)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) 3.15 8.43 -9.37 0 3 0 33 246.335 3 ↓

Analogs

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Popular Name: 2-(N-ethyl-2-methyl-anilino)thiazole-5-carbaldehyde 2-(N-ethyl-2-methyl-anilino)thia…

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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) 3.60 8.22 -8.81 0 3 0 33 246.335 4 ↓

Analogs

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Popular Name: 1-[2-(N-ethyl-2-methyl-anilino)thiazol-5-yl]ethanone 1-[2-(N-ethyl-2-methyl-anilino)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) 3.71 8.93 -9.63 0 3 0 33 260.362 4 ↓

Analogs

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Popular Name: 1-[2-(N-ethyl-2-methyl-anilino)-4-methyl-thiazol-5-yl]ethanone 1-[2-(N-ethyl-2-methyl-anilino)-…

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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) 3.93 9.55 -8.52 0 3 0 33 274.389 4 ↓

Analogs

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Popular Name: 2-(N-ethyl-3-methyl-anilino)thiazole-5-carbaldehyde 2-(N-ethyl-3-methyl-anilino)thia…

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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 8.62 -9.18 0 3 0 33 246.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(N-ethyl-3-methyl-anilino)thiazol-5-yl]ethanone 1-[2-(N-ethyl-3-methyl-anilino)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) 3.73 9.29 -9.82 0 3 0 33 260.362 4 ↓

Parameters Provided:

ring.id = 12454
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 12454 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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