UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34475958
34475958
34475961
34475961
34475962
34475962
34475963
34475963
34475965
34475965

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Popular Name: (3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]diazepine-2-carbonyl]indan-1-one (3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 9.47 -50.82 1 4 1 42 299.394 1 ↓
Hi High (pH 8-9.5) 1.42 8.15 -12.24 0 4 0 41 298.386 1 ↓

Analogs

34475958
34475958
34475961
34475961
34475962
34475962
34475963
34475963
34475965
34475965

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]diazepine-2-carbonyl]indan-1-one (3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 9.47 -48.89 1 4 1 42 299.394 1 ↓
Hi High (pH 8-9.5) 1.42 8.16 -12.07 0 4 0 41 298.386 1 ↓

Analogs

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Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]diazepin-2-yl]-(2-methylbenzofuran-5-yl)methanon [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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 9.31 -44.79 1 4 1 38 299.394 1 ↓
Hi High (pH 8-9.5) 1.98 7.94 -9.53 0 4 0 37 298.386 1 ↓

Analogs

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Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]diazepin-2-yl]-(2-methylbenzofuran-5-yl)methanon [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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 9.32 -44.82 1 4 1 38 299.394 1 ↓
Hi High (pH 8-9.5) 1.98 7.97 -9.5 0 4 0 37 298.386 1 ↓

Analogs

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Popular Name: N-[3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxo-propyl]-2,5-dimethyl-b N-[3-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 2.00 7.11 -46.42 2 6 1 71 380.534 5 ↓
Hi High (pH 8-9.5) 2.00 4.7 -16.43 1 6 0 70 379.526 5 ↓

Analogs

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Popular Name: N-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxo-propyl]-2,5-dimethyl-b N-[3-[(9aS)-1,3,4,5,7,8,9,9a-oct…

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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) 2.00 7.62 -46.93 2 6 1 71 380.534 5 ↓
Hi High (pH 8-9.5) 2.00 5.77 -15.18 1 6 0 70 379.526 5 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1,1-trifluoro-propan-2-o (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 3.51 -37.85 2 3 1 28 253.288 3 ↓
Mid Mid (pH 6-8) 1.18 4.01 -24.95 1 3 0 31 252.28 3 ↓
Mid Mid (pH 6-8) 1.18 3.08 -32.91 2 3 1 28 253.288 3 ↓

Analogs

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Popular Name: (2S)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1,1-trifluoro-propan-2-o (2S)-3-[(9aS)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 2.57 -37.27 2 3 1 28 253.288 3 ↓
Mid Mid (pH 6-8) 1.18 3.09 -23.07 1 3 0 31 252.28 3 ↓
Mid Mid (pH 6-8) 1.18 2.74 -32.21 2 3 1 28 253.288 3 ↓

Analogs

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Popular Name: (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methoxy-propan-2-ol (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 2.67 -35.82 2 4 1 37 229.344 4 ↓
Mid Mid (pH 6-8) 0.23 2.23 -31.53 2 4 1 37 229.344 4 ↓
Mid Mid (pH 6-8) 0.23 4.2 -103.51 3 4 2 38 230.352 4 ↓

Analogs

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Popular Name: (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methoxy-propan-2-ol (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 2.37 -35.88 2 4 1 37 229.344 4 ↓
Mid Mid (pH 6-8) 0.23 3.91 -103.53 3 4 2 38 230.352 4 ↓
Mid Mid (pH 6-8) 0.23 1.93 -32.26 2 4 1 37 229.344 4 ↓

Analogs

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Popular Name: 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanone 2-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 0.93 7.22 -35.93 1 3 1 25 223.34 3 ↓
Hi High (pH 8-9.5) 0.93 5.32 -6.38 0 3 0 24 222.332 3 ↓
Mid Mid (pH 6-8) 0.93 6.87 -32.47 1 3 1 25 223.34 3 ↓

Analogs

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Popular Name: 2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanone 2-[(9aS)-1,3,4,5,7,8,9,9a-octahy…

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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) 0.93 6.22 -35.04 1 3 1 25 223.34 3 ↓
Hi High (pH 8-9.5) 0.93 4.33 -5.37 0 3 0 24 222.332 3 ↓
Mid Mid (pH 6-8) 0.93 6.5 -30.94 1 3 1 25 223.34 3 ↓

Analogs

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Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanamine (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.63 5.34 -91.75 4 3 2 35 225.38 3 ↓
Hi High (pH 8-9.5) 0.63 3.79 -37.97 3 3 1 34 224.372 3 ↓
Lo Low (pH 4.5-6) 0.63 6.94 -215.2 5 3 3 37 226.388 3 ↓

Analogs

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Popular Name: (1R)-2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanamine (1R)-2-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 0.63 4.99 -93.93 4 3 2 35 225.38 3 ↓
Hi High (pH 8-9.5) 0.63 2.84 -39.22 3 3 1 34 224.372 3 ↓
Lo Low (pH 4.5-6) 0.63 6.64 -218.79 5 3 3 37 226.388 3 ↓

Analogs

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Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanol (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.12 4.64 -33.45 2 3 1 28 225.356 3 ↓
Mid Mid (pH 6-8) 1.12 6.18 -102.23 3 3 2 29 226.364 3 ↓
Mid Mid (pH 6-8) 1.12 4.21 -30.07 2 3 1 28 225.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethanol (1R)-2-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 1.12 3.95 -32.97 2 3 1 28 225.356 3 ↓
Mid Mid (pH 6-8) 1.12 6.13 -103.3 3 3 2 29 226.364 3 ↓
Mid Mid (pH 6-8) 1.12 4.12 -28.67 2 3 1 28 225.356 3 ↓

Analogs

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Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-N-methyl-eth (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.54 6.85 -87.37 3 3 2 24 239.407 4 ↓
Hi High (pH 8-9.5) 1.54 5.28 -33.71 2 3 1 23 238.399 4 ↓
Lo Low (pH 4.5-6) 1.54 7.99 -196.5 4 3 3 25 240.415 4 ↓

Analogs

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Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-N-methyl-eth (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.54 7.1 -82.4 3 3 2 24 239.407 4 ↓
Hi High (pH 8-9.5) 1.54 5.54 -37.58 2 3 1 23 238.399 4 ↓
Lo Low (pH 4.5-6) 1.54 8.71 -197.87 4 3 3 25 240.415 4 ↓

Analogs

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Popular Name: (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-N-ethyl-etha (1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 7.68 -86.4 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.91 6.11 -32.38 2 3 1 23 252.426 5 ↓
Lo Low (pH 4.5-6) 1.91 9.27 -209.5 4 3 3 25 254.442 5 ↓

Analogs

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Popular Name: (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-N-ethyl-etha (1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 7.92 -81.96 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.91 6.36 -36.03 2 3 1 23 252.426 5 ↓
Lo Low (pH 4.5-6) 1.91 9.55 -200.08 4 3 3 25 254.442 5 ↓

Analogs

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Popular Name: N-[(1R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethyl]pro N-[(1R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 2.42 8.44 -87.79 3 3 2 24 267.461 6 ↓
Hi High (pH 8-9.5) 2.42 6.88 -33 2 3 1 23 266.453 6 ↓
Lo Low (pH 4.5-6) 2.42 10.04 -212.9 4 3 3 25 268.469 6 ↓

Analogs

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Popular Name: N-[(1S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-cyclopropyl-ethyl]pro N-[(1S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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) 2.42 8.68 -83.09 3 3 2 24 267.461 6 ↓
Hi High (pH 8-9.5) 2.42 7.12 -36.78 2 3 1 23 266.453 6 ↓
Lo Low (pH 4.5-6) 2.42 10.31 -202.68 4 3 3 25 268.469 6 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(methylami (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 6.07 -34.02 2 4 1 43 263.409 4 ↓
Hi High (pH 8-9.5) 1.39 4.49 -4.3 1 4 0 42 262.401 4 ↓
Lo Low (pH 4.5-6) 1.39 8.12 -106.06 3 4 2 45 264.417 4 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(methylami (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 4.92 -33.54 2 4 1 43 263.409 4 ↓
Hi High (pH 8-9.5) 1.39 3.34 -5.84 1 4 0 42 262.401 4 ↓
Lo Low (pH 4.5-6) 1.39 8.06 -116 3 4 2 45 264.417 4 ↓

Analogs

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Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(isopropyl (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.06 7.69 -32.59 2 4 1 43 291.463 5 ↓
Hi High (pH 8-9.5) 2.06 6.11 -7.98 1 4 0 42 290.455 5 ↓
Lo Low (pH 4.5-6) 2.06 9.37 -107.88 3 4 2 45 292.471 5 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(isopropyl (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.06 7.14 -41.1 2 4 1 43 291.463 5 ↓
Hi High (pH 8-9.5) 2.06 5.55 -3.9 1 4 0 42 290.455 5 ↓
Lo Low (pH 4.5-6) 2.06 8.66 -120.62 3 4 2 45 292.471 5 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-cyclopropyl-prop (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.02 4.63 -36.4 3 4 1 57 249.382 3 ↓
Hi High (pH 8-9.5) 1.02 3.08 -5.93 2 4 0 56 248.374 3 ↓
Lo Low (pH 4.5-6) 1.02 5.01 -102.25 4 4 2 59 250.39 3 ↓

Analogs

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Popular Name: (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-cyclopropyl-prop (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 1.02 4.32 -33.06 3 4 1 57 249.382 3 ↓
Hi High (pH 8-9.5) 1.02 2.18 -5.53 2 4 0 56 248.374 3 ↓
Lo Low (pH 4.5-6) 1.02 4.76 -100.41 4 4 2 59 250.39 3 ↓

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(cycloprop (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.76 8.18 -36.04 2 4 1 43 289.447 5 ↓
Hi High (pH 8-9.5) 1.76 6.64 -3.13 1 4 0 42 288.439 5 ↓
Lo Low (pH 4.5-6) 1.76 7.98 -93.95 3 4 2 48 290.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(cycloprop (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 1.76 6.95 -31.54 2 4 1 43 289.447 5 ↓
Hi High (pH 8-9.5) 1.76 4.8 -6.8 1 4 0 42 288.439 5 ↓
Lo Low (pH 4.5-6) 1.76 8.91 -90.07 3 4 2 48 290.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.77 7.28 -32.44 2 4 1 43 277.436 5 ↓
Hi High (pH 8-9.5) 1.77 5.71 -7.67 1 4 0 42 276.428 5 ↓
Lo Low (pH 4.5-6) 1.77 7.92 -90.56 3 4 2 48 278.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(ethylamin (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.77 7.33 -36.49 2 4 1 43 277.436 5 ↓
Hi High (pH 8-9.5) 1.77 5.78 -3.48 1 4 0 42 276.428 5 ↓
Lo Low (pH 4.5-6) 1.77 8.87 -116.73 3 4 2 45 278.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(propylami (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.27 7.86 -33.06 2 4 1 43 291.463 6 ↓
Hi High (pH 8-9.5) 2.27 6.27 -8.25 1 4 0 42 290.455 6 ↓
Lo Low (pH 4.5-6) 2.27 9.55 -108.66 3 4 2 45 292.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(propylami (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.27 8.09 -36.75 2 4 1 43 291.463 6 ↓
Hi High (pH 8-9.5) 2.27 6.54 -3.44 1 4 0 42 290.455 6 ↓
Lo Low (pH 4.5-6) 2.27 8.17 -96.22 3 4 2 48 292.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenyl-propan-2-ol (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 7.07 -35.52 2 3 1 28 275.416 3 ↓
Mid Mid (pH 6-8) 2.29 7.15 -31.3 2 3 1 28 275.416 3 ↓
Lo Low (pH 4.5-6) 2.29 8.62 -107.84 3 3 2 29 276.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenyl-propan-2-ol (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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 7.04 -35.42 2 3 1 28 275.416 3 ↓
Mid Mid (pH 6-8) 2.29 7.14 -30.73 2 3 1 28 275.416 3 ↓
Lo Low (pH 4.5-6) 2.29 8.59 -105.86 3 3 2 29 276.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thian-3-yl]meth [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-…

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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 1.82 -110.9 4 5 2 69 303.472 2 ↓
Hi High (pH 8-9.5) -0.44 1.46 -43.12 3 5 1 68 302.464 2 ↓
Hi High (pH 8-9.5) -0.44 -0.37 -10.55 2 5 0 67 301.456 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thian-3-yl]meth [(3S)-3-[(9aS)-1,3,4,5,7,8,9,9a-…

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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 1.92 -110.1 4 5 2 69 303.472 2 ↓
Hi High (pH 8-9.5) -0.44 1.12 -42.63 3 5 1 68 302.464 2 ↓
Hi High (pH 8-9.5) -0.44 0.24 -53.16 3 5 1 68 302.464 2 ↓

Analogs

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Popular Name: 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazole-5-carbal 2-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 2.26 9.65 -42.7 1 4 1 38 292.428 3 ↓
Mid Mid (pH 6-8) 2.26 8.07 -8.97 0 4 0 36 291.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazole-5-carbal 2-[(9aS)-1,3,4,5,7,8,9,9a-octahy…

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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) 2.26 9.62 -42.41 1 4 1 38 292.428 3 ↓
Mid Mid (pH 6-8) 2.26 7.94 -9.03 0 4 0 36 291.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazole-5-carbox 2-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 2.04 10.45 -76.36 1 5 0 61 307.419 3 ↓
Mid Mid (pH 6-8) 2.04 8.86 -54.29 0 5 -1 59 306.411 3 ↓
Lo Low (pH 4.5-6) 2.04 10.77 -90.07 2 5 1 62 308.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazole-5-carbox 2-[(9aS)-1,3,4,5,7,8,9,9a-octahy…

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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) 2.04 10.42 -75.77 1 5 0 61 307.419 3 ↓
Mid Mid (pH 6-8) 2.04 8.73 -54.4 0 5 -1 59 306.411 3 ↓
Lo Low (pH 4.5-6) 2.04 10.74 -89.39 2 5 1 62 308.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazol-5-yl]met [2-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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 7.93 -90.2 4 4 2 48 294.468 3 ↓
Hi High (pH 8-9.5) 1.66 5.96 -5.78 2 4 0 45 292.452 3 ↓
Mid Mid (pH 6-8) 1.66 7.54 -37.48 3 4 1 47 293.46 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazol-5-yl]met [2-[(9aS)-1,3,4,5,7,8,9,9a-octah…

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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 7.91 -91.95 4 4 2 48 294.468 3 ↓
Hi High (pH 8-9.5) 1.66 5.83 -5.87 2 4 0 45 292.452 3 ↓
Mid Mid (pH 6-8) 1.66 7.51 -37.11 3 4 1 47 293.46 3 ↓

Analogs

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Popular Name: 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazol-5-yl]- 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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 9.77 -84.75 3 4 2 37 308.495 4 ↓
Hi High (pH 8-9.5) 2.03 6.76 -5.33 1 4 0 31 306.479 4 ↓
Mid Mid (pH 6-8) 2.03 8.2 -41.22 2 4 1 36 307.487 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazol-5-yl]met [2-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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 7.22 -39.53 2 4 1 41 294.444 3 ↓
Mid Mid (pH 6-8) 1.81 5.64 -7.92 1 4 0 40 293.436 3 ↓
Lo Low (pH 4.5-6) 1.81 7.56 -83.75 3 4 2 42 295.452 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazol-5-yl]met [2-[(9aS)-1,3,4,5,7,8,9,9a-octah…

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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 7.2 -38.76 2 4 1 41 294.444 3 ↓
Mid Mid (pH 6-8) 1.81 5.51 -8.23 1 4 0 40 293.436 3 ↓
Lo Low (pH 4.5-6) 1.81 7.53 -82.87 3 4 2 42 295.452 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[2-(o-tolyl)thiazol-4-yl]methanon [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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) 3.42 10.62 -32.95 1 4 1 38 342.488 2 ↓
Hi High (pH 8-9.5) 3.42 8.24 -8.59 0 4 0 36 341.48 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[2-(o-tolyl)thiazol-4-yl]methanon [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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) 3.42 11.13 -32.43 1 4 1 38 342.488 2 ↓
Hi High (pH 8-9.5) 3.42 9.29 -7.81 0 4 0 36 341.48 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[2-(2-thienyl)thiazol-5-yl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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) 2.80 8.26 -42.32 1 4 1 38 334.49 2 ↓
Hi High (pH 8-9.5) 2.80 5.85 -10.54 0 4 0 36 333.482 2 ↓

Parameters Provided:

ring.id = 22747
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 = 22747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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