UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: dimethyl 1-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate dimethyl 1-{2-[(4-chlorophenyl)a…

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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) 1.48 2.37 -20.67 1 9 0 112 352.734 7 ↓

Analogs

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Popular Name: 1-[(2-ethylphenyl)carbamoylmethyl]triazole-4,5-dicarboxylic 1-[(2-ethylphenyl)carbamoylmethy…

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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) 1.15 0.19 -129.37 1 9 -2 140 316.273 6 ↓

Analogs

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Popular Name: 1-[(3-fluoro-4-methyl-phenyl)carbamoylmethyl]triazole-4,5-dicarboxylic 1-[(3-fluoro-4-methyl-phenyl)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) 0.82 0.11 -133.27 1 9 -2 140 320.236 5 ↓

Analogs

4969650
4969650

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Popular Name: 1-[(2,4,6-trimethylphenyl)carbamoylmethyl]triazole-4,5-dicarboxylic 1-[(2,4,6-trimethylphenyl)carbam…

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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) 0.54 0.73 -126.77 1 9 -2 140 330.3 5 ↓

Analogs

4969645
4969645

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Popular Name: 1-[1-[(2-fluorophenyl)carbamoyl]propyl]triazole-4,5-dicarboxylic 1-[1-[(2-fluorophenyl)carbamoyl]…

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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) 1.26 0.66 -121.86 1 9 -2 140 334.263 6 ↓

Analogs

4969645
4969645

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Popular Name: 1-[1-[(2-fluorophenyl)carbamoyl]propyl]triazole-4,5-dicarboxylic 1-[1-[(2-fluorophenyl)carbamoyl]…

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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) 1.26 0.85 -125.44 1 9 -2 140 334.263 6 ↓

Analogs

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Popular Name: N-phenyl-2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]acetamide N-phenyl-2-[4-(2,2,2-trifluoroac…

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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 4.12 -20.29 1 6 0 77 298.224 5 ↓

Analogs

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Popular Name: 1-[2-(3,4-dichloroanilino)-2-keto-ethyl]triazole-4,5-dicarboxylic-acid-diethyl-ester 1-[2-(3,4-dichloroanilino)-2-ket…

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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) 2.84 7.61 -22.47 1 9 0 112 415.233 9 ↓

Analogs

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Popular Name: 1-[2-(3-fluoroanilino)-2-keto-ethyl]triazole-4,5-dicarboxylic-acid-diethyl-ester 1-[2-(3-fluoroanilino)-2-keto-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) 1.69 6.7 -18.33 1 9 0 112 364.333 9 ↓

Analogs

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Popular Name: 1-[2-keto-2-(p-toluidino)ethyl]triazole-4,5-dicarboxylic-acid-diethyl-ester 1-[2-keto-2-(p-toluidino)ethyl]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) 2.00 7.3 -19.42 1 9 0 112 360.37 9 ↓

Analogs

52222048
52222048
52222805
52222805

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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) 0.60 4.27 -31.27 1 8 0 103 302.29 6 ↓

Analogs

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Popular Name: 2-(N-[2-[4-(guanidinomethyl)triazol-1-yl]acetyl]anilino)acetic 2-(N-[2-[4-(guanidinomethyl)tria…

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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) -1.89 5.25 -72.41 5 10 0 155 331.336 8 ↓

Analogs

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Popular Name: 2-(N-[2-[4-(2-guanidinoethyl)triazol-1-yl]acetyl]anilino)acetic 2-(N-[2-[4-(2-guanidinoethyl)tri…

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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) -1.49 6.02 -71.86 5 10 0 155 345.363 9 ↓

Analogs

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Popular Name: 2-(N-[2-[4-(3-guanidinopropyl)triazol-1-yl]acetyl]anilino)acetic 2-(N-[2-[4-(3-guanidinopropyl)tr…

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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 6.79 -75.61 5 10 0 155 359.39 10 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 1.16 5.44 -19.2 1 9 0 112 332.316 7 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 1.16 5.44 -19.13 1 9 0 112 332.316 7 ↓

Analogs

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Popular Name: diethyl diethyl

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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) 3.33 9.65 -18.06 1 9 0 112 402.451 11 ↓

Analogs

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Popular Name: diethyl diethyl

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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) 3.33 9.68 -16.94 1 9 0 112 402.451 11 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(4-bromo-2-fluoro-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.99 3.19 -60.58 4 6 1 87 357.207 4 ↓
Hi High (pH 8-9.5) 1.99 2.95 -15.93 3 6 0 86 356.199 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(4-chlorophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.76 3 -64.48 4 6 1 87 294.766 4 ↓
Hi High (pH 8-9.5) 1.76 2.75 -19.24 3 6 0 86 293.758 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(4-iodo-2-methyl-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 2.54 4.44 -60.95 4 6 1 87 400.244 4 ↓
Hi High (pH 8-9.5) 2.54 4.18 -20.59 3 6 0 86 399.236 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2,6-difluorophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.32 2.7 -63.34 4 6 1 87 296.301 4 ↓
Hi High (pH 8-9.5) 1.32 2.46 -20.62 3 6 0 86 295.293 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(5-chloro-2-methyl-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 3.86 -61.98 4 6 1 87 308.793 4 ↓
Hi High (pH 8-9.5) 2.14 3.61 -20.15 3 6 0 86 307.785 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(4-methoxyphenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 1.76 -64.75 4 7 1 97 290.347 5 ↓
Hi High (pH 8-9.5) 1.14 1.51 -20.63 3 7 0 95 289.339 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(o-tolyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.49 3.34 -60.43 4 6 1 87 274.348 4 ↓
Hi High (pH 8-9.5) 1.49 3.09 -19.89 3 6 0 86 273.34 4 ↓

Analogs

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Popular Name: (2S)-2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-phenyl-propanamide (2S)-2-[4-(1-amino-1-methyl-ethy…

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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) 1.45 3 -54.18 4 6 1 87 274.348 4 ↓
Hi High (pH 8-9.5) 1.45 2.75 -15.66 3 6 0 86 273.34 4 ↓

Analogs

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Popular Name: (2R)-2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-phenyl-propanamide (2R)-2-[4-(1-amino-1-methyl-ethy…

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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) 1.45 3 -50.09 4 6 1 87 274.348 4 ↓
Hi High (pH 8-9.5) 1.45 2.74 -15.38 3 6 0 86 273.34 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(4-chloro-2-fluoro-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 3.09 -60.52 4 6 1 87 312.756 4 ↓
Hi High (pH 8-9.5) 1.86 2.84 -15.97 3 6 0 86 311.748 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2-bromo-4-methyl-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 2.27 3.87 -57.01 4 6 1 87 353.244 4 ↓
Hi High (pH 8-9.5) 2.27 3.62 -15.34 3 6 0 86 352.236 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(3-chloro-4-fluoro-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 3.03 -68.03 4 6 1 87 312.756 4 ↓
Hi High (pH 8-9.5) 1.86 2.78 -23.06 3 6 0 86 311.748 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(3-fluoro-4-methyl-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.63 3.15 -60.31 4 6 1 87 292.338 4 ↓
Hi High (pH 8-9.5) 1.63 2.9 -18.89 3 6 0 86 291.33 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(3-iodophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 2.15 3.57 -65.1 4 6 1 87 386.217 4 ↓
Hi High (pH 8-9.5) 2.15 3.33 -21.29 3 6 0 86 385.209 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-phenyl-acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.09 2.46 -63.56 4 6 1 87 260.321 4 ↓
Hi High (pH 8-9.5) 1.09 2.23 -19.81 3 6 0 86 259.313 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(3-chlorophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 2.99 -65.8 4 6 1 87 294.766 4 ↓
Hi High (pH 8-9.5) 1.74 2.74 -22.03 3 6 0 86 293.758 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(m-tolyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.51 3.12 -60.55 4 6 1 87 274.348 4 ↓
Hi High (pH 8-9.5) 1.51 2.86 -18.77 3 6 0 86 273.34 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.47 3.62 -60.84 4 6 1 87 306.415 5 ↓
Hi High (pH 8-9.5) 1.47 3.36 -17.88 3 6 0 86 305.407 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(3-ethylphenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 3.89 -60.29 4 6 1 87 288.375 5 ↓
Hi High (pH 8-9.5) 1.98 3.63 -18.53 3 6 0 86 287.367 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-methyl-N-phenyl-acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.33 4.16 -64.08 3 6 1 79 274.348 4 ↓
Hi High (pH 8-9.5) 1.33 3.93 -20.26 2 6 0 77 273.34 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(5-fluoro-2-methyl-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.63 3.41 -63.21 4 6 1 87 292.338 4 ↓
Hi High (pH 8-9.5) 1.63 3.16 -21.37 3 6 0 86 291.33 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 0.95 3.97 -59.92 4 6 1 87 288.375 4 ↓
Hi High (pH 8-9.5) 0.95 3.72 -17.86 3 6 0 86 287.367 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2-methoxyphenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.09 1.87 -61.42 4 7 1 97 290.347 5 ↓
Hi High (pH 8-9.5) 1.09 1.62 -18.52 3 7 0 95 289.339 5 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(3-fluorophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 2.54 -67.39 4 6 1 87 278.311 4 ↓
Hi High (pH 8-9.5) 1.23 2.3 -23.49 3 6 0 86 277.303 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2-chlorophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.72 3.1 -60.09 4 6 1 87 294.766 4 ↓
Hi High (pH 8-9.5) 1.72 2.86 -16.75 3 6 0 86 293.758 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(3-bromophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.87 3.1 -65.7 4 6 1 87 339.217 4 ↓
Hi High (pH 8-9.5) 1.87 2.86 -21.88 3 6 0 86 338.209 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2,4-dimethylphenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.91 4.01 -60.48 4 6 1 87 288.375 4 ↓
Hi High (pH 8-9.5) 1.91 3.76 -18.79 3 6 0 86 287.367 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(4-bromo-2-methyl-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 2.27 3.96 -61.26 4 6 1 87 353.244 4 ↓
Hi High (pH 8-9.5) 2.27 3.71 -20.93 3 6 0 86 352.236 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2,5-difluorophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 2.64 -62.74 4 6 1 87 296.301 4 ↓
Hi High (pH 8-9.5) 1.34 2.4 -18.33 3 6 0 86 295.293 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(4-bromo-2-chloro-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 3.72 -60.42 4 6 1 87 373.662 4 ↓
Hi High (pH 8-9.5) 2.50 3.47 -15.72 3 6 0 86 372.654 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2-bromophenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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) 1.85 3.23 -59.98 4 6 1 87 339.217 4 ↓
Hi High (pH 8-9.5) 1.85 3 -16.61 3 6 0 86 338.209 4 ↓

Analogs

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Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-N-(2-chloro-4-methyl-phenyl)acetamide 2-[4-(1-amino-1-methyl-ethyl)tri…

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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 3.74 -57.19 4 6 1 87 308.793 4 ↓
Hi High (pH 8-9.5) 2.14 3.49 -15.55 3 6 0 86 307.785 4 ↓

Parameters Provided:

ring.id = 4092
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 = 4092 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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