UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.96 5.35 -96.39 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 0.96 3.82 -43.03 3 3 1 34 238.399 2 ↓
Lo Low (pH 4.5-6) 0.96 6.58 -203.4 5 3 3 37 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.96 4.74 -87.8 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 0.96 3.19 -43.3 3 3 1 34 238.399 2 ↓
Lo Low (pH 4.5-6) 0.96 6.54 -193.83 5 3 3 37 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.96 4.76 -88.84 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 0.96 3.19 -44.94 3 3 1 34 238.399 2 ↓
Lo Low (pH 4.5-6) 0.96 6.65 -195.28 5 3 3 37 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.96 5.21 -96.2 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 0.96 3.63 -43.19 3 3 1 34 238.399 2 ↓
Lo Low (pH 4.5-6) 0.96 6.31 -202.55 5 3 3 37 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentyl]methanamine [1-[(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) 1.17 5.12 -93.62 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 1.17 3.31 -43.26 3 3 1 34 238.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanamine (1S,2R)-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) 0.65 4.86 -29.2 3 3 1 34 224.372 1 ↓
Hi High (pH 8-9.5) 0.65 4.02 -37.42 3 3 1 34 224.372 1 ↓
Mid Mid (pH 6-8) 0.65 5.59 -95.71 4 3 2 35 225.38 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanamine (1R,2R)-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) 0.65 3.74 -28.8 3 3 1 34 224.372 1 ↓
Hi High (pH 8-9.5) 0.65 2.47 -41.18 3 3 1 34 224.372 1 ↓
Mid Mid (pH 6-8) 0.65 4.03 -89.6 4 3 2 35 225.38 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanamine (1S,2S)-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) 0.65 4.05 -29.99 3 3 1 34 224.372 1 ↓
Hi High (pH 8-9.5) 0.65 2.88 -41.89 3 3 1 34 224.372 1 ↓
Mid Mid (pH 6-8) 0.65 4.44 -89.83 4 3 2 35 225.38 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanamine (1R,2S)-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) 0.65 4.96 -27.53 3 3 1 34 224.372 1 ↓
Hi High (pH 8-9.5) 0.65 3.81 -37.16 3 3 1 34 224.372 1 ↓
Mid Mid (pH 6-8) 0.65 5.34 -94.9 4 3 2 35 225.38 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-cyclopentanamin (1R,2S)-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) 1.94 8.21 -88.08 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 7.34 -28.04 2 3 1 20 252.426 3 ↓
Hi High (pH 8-9.5) 1.94 6.67 -30.99 2 3 1 23 252.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-cyclopentanamin (1S,2S)-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) 1.94 6.89 -82.69 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 6.09 -28.14 2 3 1 20 252.426 3 ↓
Hi High (pH 8-9.5) 1.94 5.31 -35.96 2 3 1 23 252.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-cyclopentanamin (1R,2R)-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) 1.94 6.77 -85.7 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 5.2 -35.56 2 3 1 23 252.426 3 ↓
Hi High (pH 8-9.5) 1.94 6.22 -30.53 2 3 1 20 252.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-cyclopentanamin (1S,2R)-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) 1.94 8.14 -88.22 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 7.89 -27.54 2 3 1 20 252.426 3 ↓
Hi High (pH 8-9.5) 1.94 6.58 -30.81 2 3 1 23 252.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-cyclopentanami (1R,2S)-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) 1.56 7.38 -89.43 3 3 2 24 239.407 2 ↓
Hi High (pH 8-9.5) 1.56 6.45 -28.01 2 3 1 20 238.399 2 ↓
Hi High (pH 8-9.5) 1.56 5.84 -32.24 2 3 1 23 238.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-cyclopentanami (1S,2S)-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) 1.56 6.05 -83.29 3 3 2 24 239.407 2 ↓
Hi High (pH 8-9.5) 1.56 5.16 -28.05 2 3 1 20 238.399 2 ↓
Hi High (pH 8-9.5) 1.56 4.47 -37.57 2 3 1 23 238.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-cyclopentanami (1R,2R)-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) 1.56 5.95 -86.25 3 3 2 24 239.407 2 ↓
Hi High (pH 8-9.5) 1.56 5.3 -30.3 2 3 1 20 238.399 2 ↓
Hi High (pH 8-9.5) 1.56 4.37 -37.17 2 3 1 23 238.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-cyclopentanami (1S,2R)-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) 1.56 7.32 -89.69 3 3 2 24 239.407 2 ↓
Hi High (pH 8-9.5) 1.56 7.31 -27.35 2 3 1 20 238.399 2 ↓
Hi High (pH 8-9.5) 1.56 5.74 -32.1 2 3 1 23 238.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-propyl-cyclopentanami (1R,2S)-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) 2.44 8.97 -89.61 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.44 7.43 -31.42 2 3 1 23 266.453 4 ↓
Hi High (pH 8-9.5) 2.44 8.1 -28.35 2 3 1 20 266.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-propyl-cyclopentanami (1S,2S)-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) 2.44 7.64 -83.95 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.44 6.06 -36.77 2 3 1 23 266.453 4 ↓
Hi High (pH 8-9.5) 2.44 6.84 -28.43 2 3 1 20 266.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-propyl-cyclopentanami (1R,2R)-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) 2.44 7.54 -87.04 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.44 5.96 -36.31 2 3 1 23 266.453 4 ↓
Hi High (pH 8-9.5) 2.44 6.97 -30.72 2 3 1 20 266.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-propyl-cyclopentanami (1S,2R)-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) 2.44 8.9 -89.81 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.44 7.34 -31.25 2 3 1 23 266.453 4 ↓
Hi High (pH 8-9.5) 2.44 8.65 -27.89 2 3 1 20 266.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanecarbonitrile (1S,2R)-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) 1.94 7.58 -29.46 1 3 1 31 234.367 1 ↓
Hi High (pH 8-9.5) 1.94 6.02 -6.19 0 3 0 30 233.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanecarbonitrile (1R,2R)-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) 1.94 7.24 -35.92 1 3 1 31 234.367 1 ↓
Hi High (pH 8-9.5) 1.94 5.68 -4.5 0 3 0 30 233.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanecarbonitrile (1S,2S)-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) 1.94 7.27 -36.59 1 3 1 31 234.367 1 ↓
Hi High (pH 8-9.5) 1.94 5.71 -4.81 0 3 0 30 233.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanecarbonitrile (1R,2S)-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) 1.94 7.56 -33.56 1 3 1 31 234.367 1 ↓
Hi High (pH 8-9.5) 1.94 5.98 -7.96 0 3 0 30 233.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanol (1R,2S)-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) 1.14 4.4 -27.47 2 3 1 28 225.356 1 ↓
Mid Mid (pH 6-8) 1.14 4.31 -27.77 2 3 1 28 225.356 1 ↓
Mid Mid (pH 6-8) 1.14 5.96 -92.96 3 3 2 29 226.364 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanol (1R,2R)-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) 1.14 4.28 -29.01 2 3 1 28 225.356 1 ↓
Mid Mid (pH 6-8) 1.14 5.82 -98.12 3 3 2 29 226.364 1 ↓
Mid Mid (pH 6-8) 1.14 3.92 -29.84 2 3 1 28 225.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanol (1S,2S)-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) 1.14 4.16 -28.58 2 3 1 28 225.356 1 ↓
Mid Mid (pH 6-8) 1.14 5.71 -98.33 3 3 2 29 226.364 1 ↓
Mid Mid (pH 6-8) 1.14 3.83 -30.44 2 3 1 28 225.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanol (1S,2R)-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) 1.14 4.5 -28.05 2 3 1 28 225.356 1 ↓
Mid Mid (pH 6-8) 1.14 6.04 -94.81 3 3 2 29 226.364 1 ↓
Mid Mid (pH 6-8) 1.14 4.36 -28.52 2 3 1 28 225.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanecarboxylic (1S,2R)-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) 1.40 7.75 -29.96 1 4 0 48 252.358 2 ↓
Mid Mid (pH 6-8) 1.40 9.29 -64.45 2 4 1 49 253.366 2 ↓
Mid Mid (pH 6-8) 1.40 8.22 -43.28 1 4 0 48 252.358 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanecarboxylic (1R,2R)-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) 1.40 7.53 -39.63 1 4 0 48 252.358 2 ↓
Mid Mid (pH 6-8) 1.40 7.3 -60.31 1 4 0 48 252.358 2 ↓
Mid Mid (pH 6-8) 1.40 9.09 -92.44 2 4 1 49 253.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanecarboxylic (1S,2S)-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) 1.40 7.65 -38.24 1 4 0 48 252.358 2 ↓
Mid Mid (pH 6-8) 1.40 7.36 -58.97 1 4 0 48 252.358 2 ↓
Mid Mid (pH 6-8) 1.40 9.23 -88.3 2 4 1 49 253.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclopentanecarboxylic (1R,2S)-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) 1.40 7.47 -28.99 1 4 0 48 252.358 2 ↓
Mid Mid (pH 6-8) 1.40 9 -63.54 2 4 1 49 253.366 2 ↓
Mid Mid (pH 6-8) 1.40 7.94 -42.41 1 4 0 48 252.358 2 ↓

Parameters Provided:

ring.id = 312779
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 = 312779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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