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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]ethanesulfonamide N-[3-(4-cyclopentyl-5-methylsulf…

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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 5.18 -20.4 1 6 0 77 332.495 8 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-(diethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-(diethylamin…

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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) 2.20 11.11 -49.21 0 6 -1 74 297.404 7 ↓

Analogs

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Popular Name: 2-[[5-[butyl(methyl)amino]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[butyl(methyl)amino]-4-cyc…

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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) 2.88 11.87 -49.26 0 6 -1 74 311.431 8 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-[isopropyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-[isopropyl(m…

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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) 2.12 10.68 -48.61 0 6 -1 74 297.404 6 ↓
Lo Low (pH 4.5-6) 2.12 10.83 -33.97 1 6 0 75 298.412 6 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-(dimethylami…

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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 9.4 -48.83 0 6 -1 74 269.35 5 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-[ethyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-[ethyl(propy…

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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) 2.70 11.89 -49.14 0 6 -1 74 311.431 8 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-[methyl-[(1R)-1-methylpropyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-[methyl-[(1R…

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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) 2.65 11.75 -48.92 0 6 -1 74 311.431 7 ↓
Lo Low (pH 4.5-6) 2.65 11.91 -34.34 1 6 0 75 312.439 7 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-[methyl-[(1S)-1-methylpropyl]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-[methyl-[(1S…

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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) 2.65 11.68 -48.79 0 6 -1 74 311.431 7 ↓
Lo Low (pH 4.5-6) 2.65 11.84 -34.12 1 6 0 75 312.439 7 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-[ethyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-[ethyl(methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.82 10.34 -49.19 0 6 -1 74 283.377 6 ↓
Lo Low (pH 4.5-6) 1.82 10.49 -34.95 1 6 0 75 284.385 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclopentyl-5-[ethyl(isopropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-[ethyl(isopr…

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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 11.45 -49.38 0 6 -1 74 311.431 7 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-[isobutyl(methyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-[isobutyl(me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 11.36 -48.93 0 6 -1 74 311.431 7 ↓
Lo Low (pH 4.5-6) 2.57 11.52 -34.99 1 6 0 75 312.439 7 ↓

Analogs

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Popular Name: 2-[[4-cyclopentyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-cyclopentyl-5-[methyl(prop…

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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) 2.32 11.09 -49.12 0 6 -1 74 297.404 7 ↓
Lo Low (pH 4.5-6) 2.32 11.24 -34.84 1 6 0 75 298.412 7 ↓

Analogs

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Popular Name: 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-pentyl-urea 1-[3-(4-cyclopentyl-5-methylsulf…

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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 8.31 -14.76 2 6 0 72 353.536 10 ↓

Analogs

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Popular Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methoxy-acetamide N-[3-(4-cyclopentyl-5-methylsulf…

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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) 1.42 6.68 -17.23 1 6 0 69 312.439 8 ↓

Analogs

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Popular Name: 4-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)butan-1-amine 4-(4-cyclopentyl-5-methyl-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) 0.58 5.86 -52.82 3 4 1 58 223.344 5 ↓

Analogs

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Popular Name: 4-(4-cyclopentyl-1,2,4-triazol-3-yl)butan-1-amine 4-(4-cyclopentyl-1,2,4-triazol-3…

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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 6.3 -52.29 3 4 1 58 209.317 5 ↓

Analogs

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Popular Name: N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-propoxy-acetamide N-[3-(4-cyclopentyl-5-methylsulf…

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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 8.44 -17.03 1 6 0 69 340.493 10 ↓

Analogs

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Popular Name: (2R)-4-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)butan-2-amine (2R)-4-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 5.8 -57.76 3 4 1 58 223.344 4 ↓

Analogs

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Popular Name: (2S)-4-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)butan-2-amine (2S)-4-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 5.79 -50.94 3 4 1 58 223.344 4 ↓

Analogs

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Popular Name: (2S)-4-(4-cyclopentyl-1,2,4-triazol-3-yl)butan-2-amine (2S)-4-(4-cyclopentyl-1,2,4-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) 0.62 6.25 -57.63 3 4 1 58 209.317 4 ↓

Analogs

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Popular Name: (2R)-4-(4-cyclopentyl-1,2,4-triazol-3-yl)butan-2-amine (2R)-4-(4-cyclopentyl-1,2,4-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) 0.62 6.24 -50.68 3 4 1 58 209.317 4 ↓

Analogs

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Popular Name: (2S)-2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)pentan-2-amine (2S)-2-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 6.03 -48.28 3 4 1 58 237.371 4 ↓
Hi High (pH 8-9.5) 2.30 5.84 -8.68 2 4 0 57 236.363 4 ↓

Analogs

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Popular Name: (2R)-2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)pentan-2-amine (2R)-2-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 6.03 -48.33 3 4 1 58 237.371 4 ↓
Hi High (pH 8-9.5) 2.30 5.83 -8.72 2 4 0 57 236.363 4 ↓

Analogs

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Popular Name: (1S)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)butan-1-amine (1S)-1-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 5.68 -45.74 3 4 1 58 223.344 4 ↓
Hi High (pH 8-9.5) -0.02 5.33 -9.26 2 4 0 57 222.336 4 ↓

Analogs

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Popular Name: (1R)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)butan-1-amine (1R)-1-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 5.67 -45.66 3 4 1 58 223.344 4 ↓
Hi High (pH 8-9.5) -0.02 5.37 -7.89 2 4 0 57 222.336 4 ↓

Analogs

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Popular Name: N-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine N-[(4-cyclopentyl-5-methyl-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) 1.28 6.82 -43.4 2 4 1 47 223.344 4 ↓
Hi High (pH 8-9.5) 1.28 5.63 -8.04 1 4 0 43 222.336 4 ↓

Analogs

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Popular Name: N-[2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine N-[2-(4-cyclopentyl-5-methyl-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.69 7.56 -47.33 2 4 1 47 237.371 5 ↓

Analogs

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Popular Name: 3-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-N-isopropyl-propan-1-amine 3-(4-cyclopentyl-5-methyl-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) 1.96 8.34 -47.31 2 4 1 47 251.398 6 ↓

Analogs

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Popular Name: N-[2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-propan-2-amine N-[2-(4-cyclopentyl-5-methyl-1,2…

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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) 2.20 7.97 -46.31 2 4 1 47 251.398 5 ↓

Analogs

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Popular Name: (2R)-N-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine (2R)-N-[(4-cyclopentyl-5-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) 1.82 7.66 -42.72 2 4 1 47 237.371 5 ↓
Hi High (pH 8-9.5) 1.82 6.61 -7.88 1 4 0 43 236.363 5 ↓

Analogs

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Popular Name: (2S)-N-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine (2S)-N-[(4-cyclopentyl-5-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) 1.82 7.66 -42.48 2 4 1 47 237.371 5 ↓
Hi High (pH 8-9.5) 1.82 6.45 -7.91 1 4 0 43 236.363 5 ↓

Analogs

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Popular Name: (3R)-3-amino-3-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propan-1-ol (3R)-3-amino-3-(4-cyclopentyl-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) -1.82 1.49 -49.01 4 5 1 79 225.316 4 ↓
Hi High (pH 8-9.5) -1.82 1.15 -12.3 3 5 0 77 224.308 4 ↓

Analogs

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Popular Name: (3S)-3-amino-3-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propan-1-ol (3S)-3-amino-3-(4-cyclopentyl-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) -1.82 1.55 -49.11 4 5 1 79 225.316 4 ↓
Hi High (pH 8-9.5) -1.82 1.23 -10.45 3 5 0 77 224.308 4 ↓

Analogs

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Popular Name: 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propan-2-amine 2-(4-cyclopentyl-5-methyl-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) 1.24 4.22 -41.7 3 4 1 58 209.317 2 ↓
Hi High (pH 8-9.5) 1.24 4.8 -8.94 2 4 0 57 208.309 2 ↓

Analogs

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Popular Name: 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)hexan-1-amine 6-(4-cyclopentyl-5-methyl-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) 1.59 7.42 -50.69 3 4 1 58 251.398 7 ↓

Analogs

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Popular Name: (1R)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-3-methylsulfonyl-propan-1-amine (1R)-1-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.79 2.39 -66.88 3 6 1 93 287.409 5 ↓
Mid Mid (pH 6-8) -1.79 2.08 -20.24 2 6 0 91 286.401 5 ↓

Analogs

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Popular Name: (1S)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-3-methylsulfonyl-propan-1-amine (1S)-1-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.79 2.44 -67.02 3 6 1 93 287.409 5 ↓
Mid Mid (pH 6-8) -1.79 2.1 -22.77 2 6 0 91 286.401 5 ↓

Analogs

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Popular Name: (1R)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-3-methylsulfanyl-propan-1-amine (1R)-1-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 6.06 -50.01 3 4 1 58 255.411 5 ↓
Hi High (pH 8-9.5) -0.66 5.75 -9.48 2 4 0 57 254.403 5 ↓

Analogs

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Popular Name: (1S)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-3-methylsulfanyl-propan-1-amine (1S)-1-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 6.11 -50.13 3 4 1 58 255.411 5 ↓
Hi High (pH 8-9.5) -0.66 5.77 -10.82 2 4 0 57 254.403 5 ↓

Analogs

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Popular Name: (1S,2R)-1-amino-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propan-2-ol (1S,2R)-1-amino-1-(4-cyclopentyl…

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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) -1.73 1.5 -45.41 4 5 1 79 225.316 3 ↓
Mid Mid (pH 6-8) -1.73 1.17 -12.21 3 5 0 77 224.308 3 ↓

Analogs

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Popular Name: (1R,2R)-1-amino-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propan-2-ol (1R,2R)-1-amino-1-(4-cyclopentyl…

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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) -1.73 1.73 -45.47 4 5 1 79 225.316 3 ↓
Mid Mid (pH 6-8) -1.73 1.64 -9.51 3 5 0 77 224.308 3 ↓

Analogs

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Popular Name: (1S,2S)-1-amino-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propan-2-ol (1S,2S)-1-amino-1-(4-cyclopentyl…

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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) -1.73 1.72 -45.14 4 5 1 79 225.316 3 ↓
Mid Mid (pH 6-8) -1.73 1.59 -11.54 3 5 0 77 224.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-amino-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propan-2-ol (1R,2S)-1-amino-1-(4-cyclopentyl…

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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) -1.73 1.47 -45.6 4 5 1 79 225.316 3 ↓
Mid Mid (pH 6-8) -1.73 1.17 -10.67 3 5 0 77 224.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-propan-1-amine (1R)-1-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.34 5.58 -44.46 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) -0.34 4.83 -7.88 2 4 0 57 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-propan-1-amine (1S)-1-(4-cyclopentyl-5-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.34 5.03 -44.85 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) -0.34 5.2 -9.04 2 4 0 57 222.336 3 ↓

Analogs

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Popular Name: 3-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propan-1-amine 3-(4-cyclopentyl-5-methyl-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) 0.31 5.08 -53.74 3 4 1 58 209.317 4 ↓

Analogs

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Popular Name: 1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-N-methyl-methanamine 1-(4-cyclopentyl-5-methyl-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) 0.61 5.44 -46.14 2 4 1 47 195.29 3 ↓
Hi High (pH 8-9.5) 0.61 4 -8.38 1 4 0 43 194.282 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-butan-1-amine (1S,2R)-1-(4-cyclopentyl-5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 6.23 -45.27 3 4 1 58 237.371 4 ↓
Hi High (pH 8-9.5) 0.17 6 -8.9 2 4 0 57 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-butan-1-amine (1S,2S)-1-(4-cyclopentyl-5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 5.79 -45.64 3 4 1 58 237.371 4 ↓
Hi High (pH 8-9.5) 0.17 5.47 -9.29 2 4 0 57 236.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-butan-1-amine (1R,2R)-1-(4-cyclopentyl-5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 5.79 -45.55 3 4 1 58 237.371 4 ↓
Hi High (pH 8-9.5) 0.17 5.52 -7.82 2 4 0 57 236.363 4 ↓

Parameters Provided:

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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 = 56393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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