UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-[7-[(2,4-dimethoxy-3-methyl-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazep N-[2-[7-[(2,4-dimethoxy-3-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) 2.61 7.76 -23.8 1 9 0 91 479.581 9 ↓

Analogs

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Popular Name: N-[(1R)-2-methyl-1-[7-[4-(2-thienyl)butanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin N-[(1R)-2-methyl-1-[7-[4-(2-thie…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 10.11 -18.39 1 8 0 93 466.611 8 ↓

Analogs

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Popular Name: N-[(1S)-2-methyl-1-[7-[4-(2-thienyl)butanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin N-[(1S)-2-methyl-1-[7-[4-(2-thie…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 10.49 -18.54 1 8 0 93 466.611 8 ↓

Analogs

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Popular Name: 7-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine 7-[[1-(2-methoxyphenyl)pyrazol-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) 0.91 8.57 -20.57 0 7 0 61 324.388 4 ↓

Analogs

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Popular Name: N-[2-[7-[(2-allyloxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl N-[2-[7-[(2-allyloxyphenyl)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) 2.05 7.57 -19.36 1 8 0 85 421.501 9 ↓

Analogs

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Popular Name: N-[2-[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethy N-[2-[7-[(4-acetamidophenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 7.02 -31.39 2 9 0 101 462.554 8 ↓

Analogs

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Popular Name: N-[[7-[[5-(3-chlorophenyl)-2-furyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[[7-[[5-(3-chlorophenyl)-2-fur…

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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 7.4 -16.56 1 7 0 76 399.882 5 ↓

Analogs

20909512
20909512

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Popular Name: 7-[(4-isopropylphenyl)methyl]-3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepine 7-[(4-isopropylphenyl)methyl]-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) 4.63 13.14 -11.46 0 4 0 34 374.532 6 ↓

Analogs

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Popular Name: N-[2-[7-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazep N-[2-[7-[(2-chloro-4,5-dimethoxy…

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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) 1.65 6.65 -21.99 1 9 0 95 459.934 8 ↓

Analogs

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Popular Name: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[(2S)-tetrahydrofuran-2-yl]-5,6,8,9-tetrahydro-[1,2,4]tr 7-[(6-chloro-1,3-benzodioxol-5-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 5.81 -16.42 0 7 0 62 376.844 3 ↓

Analogs

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Popular Name: 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[(2R)-tetrahydrofuran-2-yl]-5,6,8,9-tetrahydro-[1,2,4]tr 7-[(6-chloro-1,3-benzodioxol-5-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 5.91 -16.24 0 7 0 62 376.844 3 ↓

Analogs

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Popular Name: N-[[7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[[7-[4-(2-oxopyrrolidin-1-yl)b…

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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) 0.23 -1.92 -28.55 1 10 0 110 488.548 7 ↓

Analogs

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Popular Name: N-[(1R)-1-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze N-[(1R)-1-[7-[[3-(2-hydroxyethox…

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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) 1.66 -2.9 -62.48 3 9 1 103 466.562 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze N-[(1S)-1-[7-[[3-(2-hydroxyethox…

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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) 1.66 -2.89 -62.44 3 9 1 103 466.562 10 ↓

Analogs

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Popular Name: N-[(1R)-1-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1R)-1-[7-[(3-methoxyphenyl)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) 2.86 0.55 -59.22 2 8 1 87 438.552 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1S)-1-[7-[(3-methoxyphenyl)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) 2.86 0.54 -59.78 2 8 1 87 438.552 8 ↓

Analogs

12209312
12209312
12209319
12209319

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[7-(2,3-dimethylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl] (3R)-N-[[7-(2,3-dimethylbenzoyl)…

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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) 0.47 -2.68 -16.52 1 8 0 89 397.479 4 ↓

Analogs

12209312
12209312
12209319
12209319

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[7-(2,3-dimethylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl] (3S)-N-[[7-(2,3-dimethylbenzoyl)…

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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) 0.47 -2.69 -15.88 1 8 0 89 397.479 4 ↓

Analogs

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Popular Name: 5-(methoxymethyl)-N-[[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze 5-(methoxymethyl)-N-[[7-[(E)-2-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) 1.23 -0.3 -56.06 2 8 1 87 374.465 7 ↓

Analogs

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Popular Name: N-[2-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]eth N-[2-[7-[(3,4-difluorophenyl)met…

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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 1.88 -78.5 2 6 1 64 444.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2-hydroxy-5-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1S)-1-[7-[(2-hydroxy-5-metho…

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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 -0.73 -58.75 3 9 1 107 440.524 7 ↓

Analogs

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Popular Name: N-[(1R)-1-[7-[(2-hydroxy-5-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1R)-1-[7-[(2-hydroxy-5-metho…

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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 -0.74 -58.76 3 9 1 107 440.524 7 ↓

Analogs

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Popular Name: 2-(3-fluorophenyl)-N-[[7-[(2R)-2-phenylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepi 2-(3-fluorophenyl)-N-[[7-[(2R)-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) 3.17 0.93 -64.36 2 6 1 64 422.528 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluorophenyl)-N-[[7-[(2S)-2-phenylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepi 2-(3-fluorophenyl)-N-[[7-[(2S)-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) 3.17 0.72 -67.02 2 6 1 64 422.528 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-[3-(1,3-benzodioxol-5-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[[7-[3-(1,3-benzodioxol-5-yl)p…

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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) 2.01 -1.25 -21.67 1 9 0 99 465.485 6 ↓

Analogs

11813308
11813308

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Popular Name: 2,5-difluoro-N-[(1R)-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]dia 2,5-difluoro-N-[(1R)-1-[7-[(4-ph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 2.03 -61.2 2 6 1 64 488.562 6 ↓

Analogs

11813306
11813306

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Popular Name: 2,5-difluoro-N-[(1S)-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]dia 2,5-difluoro-N-[(1S)-1-[7-[(4-ph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 2.04 -61.08 2 6 1 64 488.562 6 ↓

Analogs

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Popular Name: 7-[(3,4-difluorophenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine 7-[(3,4-difluorophenyl)methyl]-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) 3.41 3 -69.23 1 4 1 35 341.385 3 ↓

Analogs

11813473
11813473

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Popular Name: N-[(1S)-1-[7-(benzothiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1S)-1-[7-(benzothiophen-2-yl…

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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) 3.05 -1.12 -61.95 2 7 1 73 442.609 8 ↓

Analogs

11813472
11813472

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Popular Name: N-[(1R)-1-[7-(benzothiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1R)-1-[7-(benzothiophen-2-yl…

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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) 3.05 -1.07 -61.73 2 7 1 73 442.609 8 ↓

Analogs

11813660
11813660

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Popular Name: N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[(1S)-1-[7-[(2,4-difluoropheny…

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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) 2.10 1.28 -60.24 2 7 1 73 422.5 8 ↓

Analogs

11813659
11813659

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Popular Name: N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[(1R)-1-[7-[(2,4-difluoropheny…

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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) 2.10 1.53 -59.29 2 7 1 73 422.5 8 ↓

Analogs

11813664
11813664
14888352
14888352
14888354
14888354

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1S)-1-[7-[(2,4-dimethoxyphen…

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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) 1.88 -0.01 -54.11 2 9 1 92 446.572 10 ↓

Analogs

11813663
11813663

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Popular Name: N-[(1R)-1-[7-[(2,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1R)-1-[7-[(2,4-dimethoxyphen…

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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) 1.88 -0.03 -53.87 2 9 1 92 446.572 10 ↓

Analogs

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Popular Name: 2,5-dimethyl-N-[[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] 2,5-dimethyl-N-[[7-(3-methylbut-…

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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 0.78 -56.54 2 7 1 77 358.466 5 ↓

Analogs

11813842
11813842

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Popular Name: (3R)-N-[2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4] (3R)-N-[2-[7-(2,3-dihydro-1,4-be…

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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) 0.74 -1.63 -123.9 3 9 2 87 456.591 6 ↓

Analogs

11813839
11813839

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Popular Name: (3S)-N-[2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4] (3S)-N-[2-[7-(2,3-dihydro-1,4-be…

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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) 0.74 -1.61 -123.91 3 9 2 87 456.591 6 ↓

Analogs

11813980
11813980

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Popular Name: N-[(1S)-1-[7-[(2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1S)-1-[7-[(2-methoxyphenyl)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) 1.88 -0.36 -50.98 2 8 1 86 435.552 7 ↓

Analogs

11813979
11813979

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Popular Name: N-[(1R)-1-[7-[(2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1R)-1-[7-[(2-methoxyphenyl)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) 1.88 -0.49 -50.98 2 8 1 86 435.552 7 ↓

Analogs

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Popular Name: N-[[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl]ac N-[[7-[(4-phenylphenyl)methyl]-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) 1.85 -0.24 -63.89 2 6 1 64 376.484 5 ↓

Analogs

11814040
11814040

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Popular Name: N-[(1S)-1-[7-[[2-(2-furyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl N-[(1S)-1-[7-[[2-(2-furyl)phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 1.18 -51.36 2 8 1 87 472.569 7 ↓

Analogs

11814038
11814038

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Popular Name: N-[(1R)-1-[7-[[2-(2-furyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl N-[(1R)-1-[7-[[2-(2-furyl)phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 1.19 -51.24 2 8 1 87 472.569 7 ↓

Analogs

11814096
11814096

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Popular Name: N-[(1S)-1-[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1S)-1-[7-[2-(2-chlorophenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 -1.4 -15.24 1 8 0 89 461.994 9 ↓

Analogs

11814093
11814093

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Popular Name: N-[(1R)-1-[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1R)-1-[7-[2-(2-chlorophenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 -1.36 -14.86 1 8 0 89 461.994 9 ↓

Analogs

11814116
11814116
39353687
39353687
39353688
39353688

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Popular Name: N-[(1S)-1-[7-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4, N-[(1S)-1-[7-[[4-(3-hydroxy-3-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) 2.22 -1.25 -65.09 3 8 1 94 468.622 8 ↓

Analogs

11814114
11814114

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Popular Name: N-[(1R)-1-[7-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4, N-[(1R)-1-[7-[[4-(3-hydroxy-3-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) 2.22 -1.27 -64.59 3 8 1 94 468.622 8 ↓

Analogs

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Popular Name: N-[2-[7-[(4-benzyloxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethy N-[2-[7-[(4-benzyloxyphenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 -0.04 -67.64 2 7 1 73 448.591 9 ↓

Analogs

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Popular Name: 4-fluoro-N-[2-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl] 4-fluoro-N-[2-[7-(3-phenylpropyl…

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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) 3.22 0.67 -66.49 2 6 1 64 422.528 8 ↓

Analogs

11814382
11814382
12098827
12098827
12098828
12098828

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Popular Name: N-[(1S)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1S)-2-methyl-1-[7-[(2,3,4-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) 1.81 2.81 -58.99 2 10 1 105 484.577 9 ↓

Analogs

12098827
12098827
12098828
12098828
11814381
11814381

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-[7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1R)-2-methyl-1-[7-[(2,3,4-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) 1.81 2.05 -60.02 2 10 1 105 484.577 9 ↓

Parameters Provided:

ring.id = 1805
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 1805 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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