UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

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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

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

11841852
11841852

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Popular Name: 3-methoxy-N-[(1S)-1-[7-[(2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze 3-methoxy-N-[(1S)-1-[7-[(2-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) 0.84 -0.92 -50.24 2 8 1 83 388.492 8 ↓

Analogs

11841850
11841850

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Popular Name: 3-methoxy-N-[(1R)-1-[7-[(2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze 3-methoxy-N-[(1R)-1-[7-[(2-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) 0.84 -0.94 -50.11 2 8 1 83 388.492 8 ↓

Analogs

39379325
39379325
39379326
39379326

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Popular Name: N-[[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]m N-[[7-[(3,4,5-trimethoxyphenyl)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) 0.44 -3.59 -69.44 2 10 1 109 454.573 9 ↓

Analogs

11789208
11789208

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Popular Name: 3-isopropyl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepi 3-isopropyl-7-[(3,4,5-trimethoxy…

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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 2.33 -67.36 1 7 1 63 361.466 6 ↓

Analogs

11973489
11973489
12164494
12164494
12164497
12164497

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-hydroxy-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1R)-1-[7-[(4-hydroxy-3-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) 1.23 -1.27 -72.77 3 8 1 94 402.519 7 ↓

Analogs

12164494
12164494
12164497
12164497
11973481
11973481

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-hydroxy-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1S)-1-[7-[(4-hydroxy-3-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) 1.23 -1.65 -62.29 3 8 1 94 402.519 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 0.07 -51.17 2 5 1 55 287.387 3 ↓

Analogs

11975458
11975458
14958394
14958394
14958398
14958398
14995154
14995154
14995156
14995156

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

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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) 1.38 -3.59 -67.25 2 7 1 81 378.522 6 ↓

Analogs

14958394
14958394
14958398
14958398
14995154
14995154
14995156
14995156
19839465
19839465

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

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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) 1.38 -3.87 -64.67 2 7 1 81 378.522 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(3-isopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenoxy]ethano 2-[3-[(3-isopropyl-5,6,8,9-tetra…

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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) 1.58 -0.96 -59.02 2 6 1 65 331.44 6 ↓

Analogs

11978116
11978116

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

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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) 1.25 -0.7 -76.3 3 9 1 103 432.545 8 ↓

Analogs

11978113
11978113

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

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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) 1.25 -0.97 -76.66 3 9 1 103 432.545 8 ↓

Analogs

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Popular Name: N-[[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl]ac N-[[7-[(4-chlorophenyl)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) 0.74 -0.93 -65.25 2 6 1 64 334.831 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.77 -0.39 -56.13 2 5 1 55 321.832 3 ↓

Analogs

11997294
11997294

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Popular Name: N-[(1S)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1S)-1-[7-[(2,6-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) 1.40 -3.24 -54.24 2 9 1 100 438.574 8 ↓

Analogs

11997292
11997292

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Popular Name: N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1R)-1-[7-[(2,6-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) 1.40 -3.19 -56.9 2 9 1 100 438.574 8 ↓

Analogs

11999519
11999519
12041737
12041737
12041740
12041740
19744830
19744830
19744832
19744832

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

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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) 1.84 -0.23 -57 2 7 1 73 386.52 8 ↓

Analogs

12041737
12041737
12041740
12041740
19744830
19744830
19744832
19744832
11999517
11999517

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

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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) 1.84 -0.24 -56.92 2 7 1 73 386.52 8 ↓

Analogs

12000393
12000393

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

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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) 2.44 0.18 -62.29 2 7 1 73 400.547 8 ↓

Analogs

12000389
12000389

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

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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) 2.44 0.18 -62.42 2 7 1 73 400.547 8 ↓

Analogs

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Popular Name: N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]ethyl] N-[2-[7-[(3-methoxyphenyl)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) 1.58 -0.22 -63.76 2 7 1 73 372.493 7 ↓

Analogs

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Popular Name: N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl]p N-[[7-[(2-hydroxyphenyl)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) 0.75 -5.86 -55.31 3 8 1 102 380.494 6 ↓

Analogs

12030821
12030821

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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) 1.39 -3.7 -58.9 2 8 1 91 408.548 7 ↓

Analogs

12030816
12030816

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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) 1.39 -3.34 -60.39 2 8 1 91 408.548 7 ↓

Analogs

12031340
12031340

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Popular Name: N-[(1S)-2-methyl-1-[7-[(4-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1S)-2-methyl-1-[7-[(4-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) 1.81 -4.23 -68.7 2 7 1 81 424.616 7 ↓

Analogs

12031336
12031336

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Popular Name: N-[(1R)-2-methyl-1-[7-[(4-methylsulfanylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1R)-2-methyl-1-[7-[(4-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) 1.81 -3.94 -71.63 2 7 1 81 424.616 7 ↓

Analogs

12034383
12034383

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Popular Name: N-[(1S)-1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1S)-1-[7-[(2,3-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) 0.65 0.06 -53.96 2 9 1 92 418.518 9 ↓

Analogs

12034381
12034381

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Popular Name: N-[(1R)-1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1R)-1-[7-[(2,3-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) 0.65 -0.52 -53.13 2 9 1 92 418.518 9 ↓

Analogs

12034442
12034442

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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) 2.58 -0.81 -63.19 3 7 1 84 438.596 6 ↓

Analogs

12034441
12034441

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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) 2.58 -0.47 -61.95 3 7 1 84 438.596 6 ↓

Analogs

12034964
12034964

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Popular Name: N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1R)-1-[7-[(2,6-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) 1.91 0.35 -45.31 2 8 1 83 416.546 8 ↓

Analogs

12034962
12034962

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Popular Name: N-[(1S)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1S)-1-[7-[(2,6-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) 1.91 0.34 -45.17 2 8 1 83 416.546 8 ↓

Analogs

12035140
12035140

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-hydroxy-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1S)-1-[7-[(4-hydroxy-3-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) 0.65 -1.61 -63.75 3 9 1 103 418.518 8 ↓

Analogs

12035137
12035137

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Popular Name: N-[(1R)-1-[7-[(4-hydroxy-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1R)-1-[7-[(4-hydroxy-3-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) 0.65 -1.59 -64.45 3 9 1 103 418.518 8 ↓

Analogs

12035909
12035909
14885581
14885581
14885584
14885584
14993403
14993403
14993405
14993405

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Popular Name: N-[(1S)-2-methyl-1-[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1S)-2-methyl-1-[7-[(2,4,6-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) 1.40 -3.23 -56.66 2 10 1 109 468.6 9 ↓

Analogs

14885581
14885581
14885584
14885584
14993403
14993403
14993405
14993405
12035905
12035905

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1R)-2-methyl-1-[7-[(2,4,6-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) 1.40 -3.17 -59.22 2 10 1 109 468.6 9 ↓

Analogs

12036355
12036355
11869125
11869125
11869127
11869127

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

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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 -0.3 -54.97 2 6 1 64 356.494 6 ↓

Analogs

12036352
12036352
11869125
11869125

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

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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 0.43 -54.83 2 6 1 64 356.494 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3,4-difluorophenyl)methyl]-3-isopropyl-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) 2.43 3.28 -66.42 1 4 1 35 307.368 3 ↓

Analogs

12037319
12037319

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1S)-1-[7-[(2,6-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) 2.22 0.86 -43.96 2 8 1 83 416.546 8 ↓

Analogs

12037315
12037315

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(2,6-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1R)-1-[7-[(2,6-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) 2.22 0.83 -44.75 2 8 1 83 416.546 8 ↓

Analogs

12038083
12038083

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 0.51 -55.83 2 8 1 83 450.991 8 ↓

Analogs

12038078
12038078

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 0.53 -55.7 2 8 1 83 450.991 8 ↓

Analogs

12040585
12040585

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

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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) 2.29 0.57 -59.73 2 9 1 92 481.017 10 ↓

Parameters Provided:

ring.id = 46737
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 = 46737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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