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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (2S)-2-(cyclopropylamino)-4-[(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) 1.09 5.19 -11.84 2 6 0 87 281.385 8 ↓
Mid Mid (pH 6-8) 1.09 6.15 -56.8 3 6 1 91 282.393 8 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (2R)-2-(cyclopropylamino)-4-[(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) 1.09 5.06 -13.44 2 6 0 87 281.385 8 ↓
Mid Mid (pH 6-8) 1.09 6.15 -56.78 3 6 1 91 282.393 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-isopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (2S)-2-(cyclopropylamino)-4-[(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) 0.95 4.89 -11.75 2 6 0 87 281.385 7 ↓
Mid Mid (pH 6-8) 0.95 5.84 -56.45 3 6 1 91 282.393 7 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-isopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (2R)-2-(cyclopropylamino)-4-[(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) 0.95 4.76 -13.33 2 6 0 87 281.385 7 ↓
Mid Mid (pH 6-8) 0.95 5.84 -56.45 3 6 1 91 282.393 7 ↓

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 5.79 -48.2 3 7 1 94 301.392 9 ↓
Mid Mid (pH 6-8) 0.67 4.37 -10.55 2 7 0 89 300.384 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 5.77 -48.84 3 7 1 94 301.392 9 ↓
Mid Mid (pH 6-8) 0.67 4.24 -11.92 2 7 0 89 300.384 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 3.97 -10.76 2 7 0 89 286.357 8 ↓
Mid Mid (pH 6-8) 0.29 4.85 -48.15 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 3.9 -13.02 2 7 0 89 286.357 8 ↓
Mid Mid (pH 6-8) 0.29 4.77 -48.71 3 7 1 94 287.365 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -1.78 4.86 -39.57 3 7 0 107 272.33 7 ↓
Hi High (pH 8-9.5) -1.78 3.88 -43.67 2 7 -1 103 271.322 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic (2R)-2-(cyclopropylamino)-4-[(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) -1.78 4.75 -38.16 3 7 0 107 272.33 7 ↓
Hi High (pH 8-9.5) -1.78 3.79 -48.66 2 7 -1 103 271.322 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) -0.28 0.93 -49.58 5 7 1 110 272.354 7 ↓
Hi High (pH 8-9.5) -0.28 0.01 -13.71 4 7 0 106 271.346 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2R)-2-(cyclopropylamino)-4-[(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) -0.28 0.92 -50 5 7 1 110 272.354 7 ↓
Hi High (pH 8-9.5) -0.28 -0.06 -16.19 4 7 0 106 271.346 7 ↓

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 6.75 -48.2 3 7 1 94 315.419 10 ↓
Mid Mid (pH 6-8) 1.04 5.2 -11.84 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 6.8 -47.64 3 7 1 94 315.419 10 ↓
Mid Mid (pH 6-8) 1.04 5.32 -10.49 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 4.9 -10.83 2 7 0 89 300.384 9 ↓
Mid Mid (pH 6-8) 0.67 5.72 -48.8 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 4.84 -12.9 2 7 0 89 300.384 9 ↓
Mid Mid (pH 6-8) 0.67 5.79 -48.27 3 7 1 94 301.392 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -1.40 5.77 -38.4 3 7 0 107 286.357 8 ↓
Hi High (pH 8-9.5) -1.40 4.84 -43.26 2 7 -1 103 285.349 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic (2R)-2-(cyclopropylamino)-4-[(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) -1.40 5.74 -38.91 3 7 0 107 286.357 8 ↓
Hi High (pH 8-9.5) -1.40 4.74 -48.47 2 7 -1 103 285.349 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) 0.10 1.87 -50.1 5 7 1 110 286.381 8 ↓
Hi High (pH 8-9.5) 0.10 0.94 -13.89 4 7 0 106 285.373 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2R)-2-(cyclopropylamino)-4-[(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) 0.10 1.87 -50.09 5 7 1 110 286.381 8 ↓
Hi High (pH 8-9.5) 0.10 0.89 -16.12 4 7 0 106 285.373 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) 1.17 5.67 -10.49 2 7 0 89 314.411 10 ↓
Mid Mid (pH 6-8) 1.17 6.56 -48.16 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 5.61 -12.7 2 7 0 89 314.411 10 ↓
Mid Mid (pH 6-8) 1.17 6.49 -48.75 3 7 1 94 315.419 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -0.90 6.51 -38.74 3 7 0 107 300.384 9 ↓
Hi High (pH 8-9.5) -0.90 5.6 -43.27 2 7 -1 103 299.376 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic (2R)-2-(cyclopropylamino)-4-[(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) -0.90 6.54 -38.23 3 7 0 107 300.384 9 ↓
Hi High (pH 8-9.5) -0.90 5.5 -48.2 2 7 -1 103 299.376 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) 0.60 2.64 -49.64 5 7 1 110 300.408 9 ↓
Hi High (pH 8-9.5) 0.60 1.72 -13.48 4 7 0 106 299.4 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2R)-2-(cyclopropylamino)-4-[(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) 0.60 2.63 -49.98 5 7 1 110 300.408 9 ↓
Hi High (pH 8-9.5) 0.60 1.65 -15.88 4 7 0 106 299.4 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) 1.03 5.36 -10.55 2 7 0 89 314.411 9 ↓
Mid Mid (pH 6-8) 1.03 6.19 -48.42 3 7 1 94 315.419 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) 1.03 5.3 -12.54 2 7 0 89 314.411 9 ↓
Mid Mid (pH 6-8) 1.03 6.26 -47.83 3 7 1 94 315.419 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-isopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -1.04 6.24 -38.11 3 7 0 107 300.384 8 ↓
Hi High (pH 8-9.5) -1.04 5.3 -43.09 2 7 -1 103 299.376 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-isopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic (2R)-2-(cyclopropylamino)-4-[(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) -1.04 6.21 -38.58 3 7 0 107 300.384 8 ↓
Hi High (pH 8-9.5) -1.04 5.19 -48.19 2 7 -1 103 299.376 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-isopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) 0.46 2.34 -49.73 5 7 1 110 300.408 8 ↓
Hi High (pH 8-9.5) 0.46 1.41 -13.58 4 7 0 106 299.4 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-isopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (2R)-2-(cyclopropylamino)-4-[(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) 0.46 2.34 -49.72 5 7 1 110 300.408 8 ↓
Hi High (pH 8-9.5) 0.46 1.36 -15.8 4 7 0 106 299.4 8 ↓

Parameters Provided:

ring.id = 101151
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 = 101151 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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