UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-cyclopropyl-5-(3-oxobutylsulfanyl)-2H-1,2,4-triazol-3-one 4-cyclopropyl-5-(3-oxobutylsulfa…

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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 4.93 -13.29 1 5 0 68 227.289 5 ↓

Analogs

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Popular Name: N-carbamoyl-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-carbamoyl-2-[(4-cyclopropyl-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) -1.23 0.55 -21.11 4 8 0 123 257.275 4 ↓

Analogs

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Popular Name: 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-acetamide 2-[(4-cyclopropyl-5-oxo-1H-1,2,4…

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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) 0.49 5.67 -10.91 1 6 0 71 270.358 6 ↓

Analogs

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Popular Name: N-(allylcarbamoyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-(allylcarbamoyl)-2-[(4-cyclopr…

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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) -0.21 3.35 -19.94 3 8 0 109 297.34 6 ↓

Analogs

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Popular Name: 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-2-methoxy-1-methyl-ethyl]acetamide 2-[(4-cyclopropyl-5-oxo-1H-1,2,4…

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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) -0.19 2.62 -10.8 2 7 0 89 286.357 7 ↓

Analogs

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Popular Name: 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-2-methoxy-1-methyl-ethyl]acetamide 2-[(4-cyclopropyl-5-oxo-1H-1,2,4…

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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) -0.19 2.62 -10.82 2 7 0 89 286.357 7 ↓

Analogs

8503775
8503775
8503776
8503776

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Popular Name: (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (2R)-2-[(4-cyclopropyl-5-oxo-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) -0.12 3.52 -19.32 3 8 0 109 299.356 5 ↓

Analogs

8503775
8503775
8503776
8503776

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Popular Name: (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (2S)-2-[(4-cyclopropyl-5-oxo-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) -0.12 3.53 -19.37 3 8 0 109 299.356 5 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(1R)-1-methyl-2-oxo-propyl]sulfanyl-2H-1,2,4-triazol-3-one 4-cyclopropyl-5-[(1R)-1-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) 0.30 4.85 -10.36 1 5 0 68 227.289 4 ↓

Analogs

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Popular Name: 4-cyclopropyl-5-[(1S)-1-methyl-2-oxo-propyl]sulfanyl-2H-1,2,4-triazol-3-one 4-cyclopropyl-5-[(1S)-1-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) 0.30 4.84 -10.41 1 5 0 68 227.289 4 ↓

Analogs

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Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile (2S)-4-[(4-cyclopropyl-5-oxo-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) 1.09 4.92 -13.3 2 6 0 87 281.385 8 ↓
Mid Mid (pH 6-8) 1.09 6.06 -59.82 3 6 1 91 282.393 8 ↓

Analogs

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Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile (2R)-4-[(4-cyclopropyl-5-oxo-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) 1.09 5.04 -11.96 2 6 0 87 281.385 8 ↓
Mid Mid (pH 6-8) 1.09 6.06 -59.71 3 6 1 91 282.393 8 ↓

Analogs

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Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanenitrile (2S)-4-[(4-cyclopropyl-5-oxo-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) 0.59 4.16 -13.36 2 6 0 87 267.358 7 ↓
Lo Low (pH 4.5-6) 0.59 5.3 -58.7 3 6 1 91 268.366 7 ↓

Analogs

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Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanenitrile (2R)-4-[(4-cyclopropyl-5-oxo-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) 0.59 4.27 -11.99 2 6 0 87 267.358 7 ↓
Lo Low (pH 4.5-6) 0.59 5.3 -58.57 3 6 1 91 268.366 7 ↓

Analogs

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Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanenitrile (2S)-4-[(4-cyclopropyl-5-oxo-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) 0.22 3.23 -13.48 2 6 0 87 253.331 6 ↓
Lo Low (pH 4.5-6) 0.22 4.47 -60.1 3 6 1 91 254.339 6 ↓

Analogs

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Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanenitrile (2R)-4-[(4-cyclopropyl-5-oxo-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) 0.22 3.36 -12.13 2 6 0 87 253.331 6 ↓
Lo Low (pH 4.5-6) 0.22 4.47 -59.98 3 6 1 91 254.339 6 ↓

Analogs

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Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(isopropylamino)butanenitrile (2S)-4-[(4-cyclopropyl-5-oxo-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) 0.89 4.62 -13.32 2 6 0 87 281.385 7 ↓
Lo Low (pH 4.5-6) 0.89 5.82 -55.94 3 6 1 91 282.393 7 ↓

Analogs

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Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(isopropylamino)butanenitrile (2R)-4-[(4-cyclopropyl-5-oxo-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) 0.89 4.95 -11.59 2 6 0 87 281.385 7 ↓
Lo Low (pH 4.5-6) 0.89 5.82 -55.77 3 6 1 91 282.393 7 ↓

Analogs

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Popular Name: (2S)-2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (2S)-2-amino-4-[(4-cyclopropyl-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) -0.69 2.42 -13.58 3 6 0 101 239.304 5 ↓
Lo Low (pH 4.5-6) -0.69 2.75 -66.54 4 6 1 102 240.312 5 ↓

Analogs

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Popular Name: (2R)-2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (2R)-2-amino-4-[(4-cyclopropyl-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) -0.69 2.45 -12.73 3 6 0 101 239.304 5 ↓
Lo Low (pH 4.5-6) -0.69 2.76 -66.52 4 6 1 102 240.312 5 ↓

Analogs

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Popular Name: N-allyl-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-allyl-2-[(4-cyclopropyl-5-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) 0.14 3.16 -11.08 2 6 0 80 254.315 6 ↓

Analogs

8212912
8212912
8212914
8212914

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Popular Name: 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dimethylpropyl)acetamide 2-[(4-cyclopropyl-5-oxo-1H-1,2,4…

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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) 1.18 4.41 -10.53 2 6 0 80 284.385 6 ↓

Analogs

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Popular Name: 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-acetamide 2-[(4-cyclopropyl-5-oxo-1H-1,2,4…

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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) -0.13 2.61 -11.27 2 6 0 80 242.304 5 ↓

Analogs

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Popular Name: 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide 2-[(4-cyclopropyl-5-oxo-1H-1,2,4…

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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) -0.87 1.88 -20.45 3 9 0 118 315.355 7 ↓

Analogs

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Popular Name: 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanal 3-[(4-cyclopropyl-5-oxo-1H-1,2,4…

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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) 0.48 4.06 -12.5 1 5 0 68 213.262 5 ↓

Analogs

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Popular Name: (2S)-2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2S)-2-amino-4-[(4-cyclopropyl-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) -1.19 -0.82 -56.71 6 7 1 121 258.327 6 ↓
Mid Mid (pH 6-8) -1.19 -1.16 -14.82 5 7 0 120 257.319 6 ↓

Analogs

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Popular Name: (2R)-2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2R)-2-amino-4-[(4-cyclopropyl-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) -1.19 -0.82 -56.75 6 7 1 121 258.327 6 ↓
Mid Mid (pH 6-8) -1.19 -1.12 -13.48 5 7 0 120 257.319 6 ↓

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) 1.17 5.45 -12.46 2 7 0 89 314.411 10 ↓
Mid Mid (pH 6-8) 1.17 6.5 -50.44 3 7 1 94 315.419 10 ↓

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) 1.17 5.51 -10.65 2 7 0 89 314.411 10 ↓
Mid Mid (pH 6-8) 1.17 6.5 -50.35 3 7 1 94 315.419 10 ↓

Analogs

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Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic (2S)-4-[(4-cyclopropyl-5-oxo-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) -0.90 6.4 -38.47 3 7 0 107 300.384 9 ↓
Hi High (pH 8-9.5) -0.90 5.37 -47.83 2 7 -1 103 299.376 9 ↓

Analogs

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Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic (2R)-4-[(4-cyclopropyl-5-oxo-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) -0.90 6.48 -39.37 3 7 0 107 300.384 9 ↓
Hi High (pH 8-9.5) -0.90 5.42 -44.35 2 7 -1 103 299.376 9 ↓

Analogs

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Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanamide (2S)-4-[(4-cyclopropyl-5-oxo-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) 0.60 2.62 -51.53 5 7 1 110 300.408 9 ↓
Hi High (pH 8-9.5) 0.60 1.5 -15.57 4 7 0 106 299.4 9 ↓

Analogs

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Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanamide (2R)-4-[(4-cyclopropyl-5-oxo-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) 0.60 2.62 -51.52 5 7 1 110 300.408 9 ↓
Hi High (pH 8-9.5) 0.60 1.59 -13.66 4 7 0 106 299.4 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.04 6.71 -49.28 3 7 1 94 315.419 10 ↓
Mid Mid (pH 6-8) 1.04 5.63 -12.31 2 7 0 89 314.411 10 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.04 6.72 -49.21 3 7 1 94 315.419 10 ↓
Mid Mid (pH 6-8) 1.04 5.68 -10.34 2 7 0 89 314.411 10 ↓

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) 0.67 4.7 -12.52 2 7 0 89 300.384 9 ↓
Mid Mid (pH 6-8) 0.67 5.73 -49.56 3 7 1 94 301.392 9 ↓

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) 0.67 4.76 -10.57 2 7 0 89 300.384 9 ↓
Mid Mid (pH 6-8) 0.67 5.74 -49.54 3 7 1 94 301.392 9 ↓

Analogs

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Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic (2S)-4-[(4-cyclopropyl-5-oxo-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) -1.40 5.64 -38.38 3 7 0 107 286.357 8 ↓
Hi High (pH 8-9.5) -1.40 4.59 -48.43 2 7 -1 103 285.349 8 ↓

Analogs

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Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic (2R)-4-[(4-cyclopropyl-5-oxo-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) -1.40 5.71 -39.21 3 7 0 107 286.357 8 ↓
Hi High (pH 8-9.5) -1.40 4.7 -43.84 2 7 -1 103 285.349 8 ↓

Analogs

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Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanamide (2S)-4-[(4-cyclopropyl-5-oxo-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) 0.10 1.85 -50.72 5 7 1 110 286.381 8 ↓
Hi High (pH 8-9.5) 0.10 0.74 -15.65 4 7 0 106 285.373 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanamide (2R)-4-[(4-cyclopropyl-5-oxo-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) 0.10 1.86 -50.69 5 7 1 110 286.381 8 ↓
Hi High (pH 8-9.5) 0.10 0.83 -13.72 4 7 0 106 285.373 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.67 4.69 -12.43 2 7 0 89 300.384 9 ↓
Mid Mid (pH 6-8) 0.67 5.88 -50.63 3 7 1 94 301.392 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.67 4.75 -10.46 2 7 0 89 300.384 9 ↓
Mid Mid (pH 6-8) 0.67 5.89 -50.67 3 7 1 94 301.392 9 ↓

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) 0.29 3.77 -12.64 2 7 0 89 286.357 8 ↓
Mid Mid (pH 6-8) 0.29 4.96 -51.06 3 7 1 94 287.365 8 ↓

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) 0.29 3.82 -10.73 2 7 0 89 286.357 8 ↓
Mid Mid (pH 6-8) 0.29 4.96 -50.89 3 7 1 94 287.365 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic (2S)-4-[(4-cyclopropyl-5-oxo-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) -1.78 4.89 -41.43 3 7 0 107 272.33 7 ↓
Hi High (pH 8-9.5) -1.78 3.66 -48.03 2 7 -1 103 271.322 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic (2R)-4-[(4-cyclopropyl-5-oxo-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) -1.78 4.85 -40.74 3 7 0 107 272.33 7 ↓
Hi High (pH 8-9.5) -1.78 3.79 -43.47 2 7 -1 103 271.322 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanamide (2S)-4-[(4-cyclopropyl-5-oxo-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) -0.28 1.04 -51.79 5 7 1 110 272.354 7 ↓
Hi High (pH 8-9.5) -0.28 -0.18 -15.82 4 7 0 106 271.346 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanamide (2R)-4-[(4-cyclopropyl-5-oxo-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) -0.28 1.04 -51.73 5 7 1 110 272.354 7 ↓
Hi High (pH 8-9.5) -0.28 -0.08 -13.88 4 7 0 106 271.346 7 ↓

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) 0.96 5.31 -12.4 2 7 0 89 314.411 9 ↓
Mid Mid (pH 6-8) 0.96 6.32 -47.22 3 7 1 94 315.419 9 ↓

Parameters Provided:

ring.id = 45720
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 = 45720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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