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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(5-methyl-2-furyl)pro (1R,2R)-1-[(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) 1.16 6.16 -88.23 4 4 2 48 279.428 3 ↓
Hi High (pH 8-9.5) 1.16 4.6 -41.75 3 4 1 47 278.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(5-methyl-2-furyl)pro (1S,2R)-1-[(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) 1.16 5.82 -96.97 4 4 2 48 279.428 3 ↓
Hi High (pH 8-9.5) 1.16 4.6 -36.19 3 4 1 47 278.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(5-methyl-2-furyl)pro (1R,2S)-1-[(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) 1.16 6.09 -87.63 4 4 2 48 279.428 3 ↓
Hi High (pH 8-9.5) 1.16 4.53 -42.41 3 4 1 47 278.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(5-methyl-2-furyl)pro (1S,2S)-1-[(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) 1.16 5.85 -86.56 4 4 2 48 279.428 3 ↓
Hi High (pH 8-9.5) 1.16 4.29 -40.88 3 4 1 47 278.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-furyl)propan-2-ami (1S,2S)-1-[(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) 0.94 5.03 -86.41 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.94 3.47 -40.95 3 4 1 47 264.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-furyl)propan-2-ami (1S,2R)-1-[(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) 0.94 5 -96.66 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.94 3.43 -43.38 3 4 1 47 264.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-furyl)propan-2-ami (1R,2S)-1-[(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) 0.94 5.28 -87.48 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.94 3.7 -42.44 3 4 1 47 264.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-furyl)propan-2-ami (1R,2R)-1-[(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) 0.94 5.21 -88.12 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.94 3.65 -41.76 3 4 1 47 264.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-furyl)butan-2-amin (1S,2S)-1-[(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) 1.48 5.91 -86.5 4 4 2 48 279.428 4 ↓
Hi High (pH 8-9.5) 1.48 4.34 -40.36 3 4 1 47 278.42 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-furyl)butan-2-amin (1S,2R)-1-[(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) 1.48 5.8 -97.13 4 4 2 48 279.428 4 ↓
Hi High (pH 8-9.5) 1.48 4.32 -42.58 3 4 1 47 278.42 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-furyl)butan-2-amin (1R,2S)-1-[(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) 1.48 6.12 -87.6 4 4 2 48 279.428 4 ↓
Hi High (pH 8-9.5) 1.48 4.57 -42.11 3 4 1 47 278.42 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-furyl)butan-2-amin (1R,2R)-1-[(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) 1.48 6.15 -87.81 4 4 2 48 279.428 4 ↓
Hi High (pH 8-9.5) 1.48 4.59 -41.27 3 4 1 47 278.42 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2-furyl)ethanamine (2R)-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) 0.54 4.63 -100.04 4 4 2 48 251.374 3 ↓
Hi High (pH 8-9.5) 0.54 3.05 -45.24 3 4 1 47 250.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2-furyl)ethanamine (2S)-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) 0.54 4.58 -97.88 4 4 2 48 251.374 3 ↓
Hi High (pH 8-9.5) 0.54 3.01 -45.31 3 4 1 47 250.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(5-methyl-2-furyl)ethana (2R)-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) 0.76 5.45 -100.28 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.76 3.88 -45.32 3 4 1 47 264.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(5-methyl-2-furyl)ethana (2S)-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) 0.76 5.4 -98.08 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.76 3.84 -45.44 3 4 1 47 264.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(5-methyl-2-furyl)but (1S,2S)-1-[(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) 1.70 6.73 -86.59 4 4 2 48 293.455 4 ↓
Hi High (pH 8-9.5) 1.70 5.16 -40.37 3 4 1 47 292.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(5-methyl-2-furyl)but (1S,2R)-1-[(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) 1.70 6.62 -97.44 4 4 2 48 293.455 4 ↓
Hi High (pH 8-9.5) 1.70 5.49 -42.68 3 4 1 47 292.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(5-methyl-2-furyl)but (1R,2S)-1-[(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) 1.70 6.95 -87.69 4 4 2 48 293.455 4 ↓
Hi High (pH 8-9.5) 1.70 5.4 -41.85 3 4 1 47 292.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(5-methyl-2-furyl)but (1R,2R)-1-[(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) 1.70 6.98 -87.87 4 4 2 48 293.455 4 ↓
Hi High (pH 8-9.5) 1.70 5.41 -41.27 3 4 1 47 292.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(5-ethyl-2-furyl)ethanam (2R)-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) 1.33 6.23 -100.49 4 4 2 48 279.428 4 ↓
Hi High (pH 8-9.5) 1.33 4.66 -45.29 3 4 1 47 278.42 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(5-ethyl-2-furyl)ethanam (2S)-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) 1.33 6.18 -98.19 4 4 2 48 279.428 4 ↓
Hi High (pH 8-9.5) 1.33 4.62 -45.26 3 4 1 47 278.42 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(4,5-dibromo-2-furyl)eth (2R)-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) 2.21 5.95 -106.1 4 4 2 48 409.166 3 ↓
Hi High (pH 8-9.5) 2.21 4.38 -49.81 3 4 1 47 408.158 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(4,5-dibromo-2-furyl)eth (2S)-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) 2.21 5.91 -104.48 4 4 2 48 409.166 3 ↓
Hi High (pH 8-9.5) 2.21 4.34 -49.94 3 4 1 47 408.158 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(5-bromo-2-furyl)ethanam (2R)-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) 1.47 5.36 -102.54 4 4 2 48 330.27 3 ↓
Hi High (pH 8-9.5) 1.47 3.79 -48.02 3 4 1 47 329.262 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(5-bromo-2-furyl)ethanam (2S)-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) 1.47 5.31 -101.01 4 4 2 48 330.27 3 ↓
Hi High (pH 8-9.5) 1.47 3.75 -48.03 3 4 1 47 329.262 3 ↓

Analogs

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Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]furan-2-carboxylic 5-[[(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) 1.36 7.15 -67.65 1 5 0 61 264.325 3 ↓
Hi High (pH 8-9.5) 1.36 7.57 -63.5 1 5 0 61 264.325 3 ↓
Lo Low (pH 4.5-6) 1.36 9.11 -122.25 2 5 1 62 265.333 3 ↓

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]methyl]furan-3-carboxylic 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) 1.05 6.88 -59.27 1 5 0 61 264.325 3 ↓
Hi High (pH 8-9.5) 1.05 7.27 -43.28 1 5 0 61 264.325 3 ↓
Lo Low (pH 4.5-6) 1.05 8.81 -92.11 2 5 1 62 265.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methyl-furan-3-carbox 5-[[(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) 1.27 7.69 -67.32 1 5 0 61 278.352 3 ↓
Hi High (pH 8-9.5) 1.27 8.1 -60.94 1 5 0 61 278.352 3 ↓
Lo Low (pH 4.5-6) 1.27 9.64 -120.54 2 5 1 62 279.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-methyl-furan-2-carbox 5-[[(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) 1.74 7.75 -68.24 1 5 0 61 278.352 3 ↓
Hi High (pH 8-9.5) 1.74 8.16 -63.88 1 5 0 61 278.352 3 ↓
Lo Low (pH 4.5-6) 1.74 9.7 -122.69 2 5 1 62 279.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]furan-3-carboxylic 5-[[(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) 1.05 6.91 -66.95 1 5 0 61 264.325 3 ↓
Hi High (pH 8-9.5) 1.05 7.32 -61.25 1 5 0 61 264.325 3 ↓
Lo Low (pH 4.5-6) 1.05 8.86 -120.66 2 5 1 62 265.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.97 4.45 -83.89 4 4 2 48 251.374 3 ↓
Hi High (pH 8-9.5) 0.97 4.86 -94.57 4 4 2 48 251.374 3 ↓
Lo Low (pH 4.5-6) 0.97 6.4 -175.85 5 4 3 50 252.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methyl-3-furyl]metha [5-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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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) 0.88 5.11 -86.17 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.88 5.52 -96.9 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.88 5.12 -33.35 3 4 1 47 264.393 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]methyl]-3-furyl]methanamine [2-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.66 4.73 -97.83 4 4 2 48 251.374 3 ↓
Hi High (pH 8-9.5) 0.66 4.54 -33.5 3 4 1 47 250.366 3 ↓
Hi High (pH 8-9.5) 0.66 4.93 -113.22 4 4 2 48 251.374 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-furyl]-N-methyl-me 1-[2-[[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 1.04 6.83 -92.88 3 4 2 37 265.401 4 ↓
Hi High (pH 8-9.5) 1.04 6.8 -106.83 3 4 2 37 265.401 4 ↓
Lo Low (pH 4.5-6) 1.04 8.36 -201.59 4 4 3 39 266.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-furyl]methyl]etha N-[[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) 1.41 7.3 -91.1 3 4 2 37 279.428 5 ↓
Hi High (pH 8-9.5) 1.41 7.67 -106.24 3 4 2 37 279.428 5 ↓
Lo Low (pH 4.5-6) 1.41 9.23 -201.66 4 4 3 39 280.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-furyl]methyl]prop N-[[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) 1.92 8.06 -92.54 3 4 2 37 293.455 6 ↓
Hi High (pH 8-9.5) 1.92 8.41 -108.27 3 4 2 37 293.455 6 ↓
Lo Low (pH 4.5-6) 1.92 9.98 -204.99 4 4 3 39 294.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-furyl]methyl]prop N-[[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) 1.71 7.77 -90.47 3 4 2 37 293.455 5 ↓
Hi High (pH 8-9.5) 1.71 8.17 -105.84 3 4 2 37 293.455 5 ↓
Lo Low (pH 4.5-6) 1.71 9.75 -202.91 4 4 3 39 294.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.26 6.98 -81.05 3 4 2 37 279.428 4 ↓
Hi High (pH 8-9.5) 1.26 7.39 -92.01 3 4 2 37 279.428 4 ↓
Lo Low (pH 4.5-6) 1.26 8.94 -175.51 4 4 3 39 280.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methyl-3-furyl]me N-[[5-[[(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) 1.64 7.83 -80.31 3 4 2 37 293.455 5 ↓
Hi High (pH 8-9.5) 1.64 8.25 -91.87 3 4 2 37 293.455 5 ↓
Lo Low (pH 4.5-6) 1.64 9.79 -175.66 4 4 3 39 294.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-furyl]-N-methyl-me 1-[5-[[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 1.35 6.32 -78.63 3 4 2 37 265.401 4 ↓
Hi High (pH 8-9.5) 1.35 6.73 -89.74 3 4 2 37 265.401 4 ↓
Lo Low (pH 4.5-6) 1.35 8.28 -171.38 4 4 3 39 266.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-furyl]methyl]etha N-[[5-[[(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) 1.72 7.18 -78.12 3 4 2 37 279.428 5 ↓
Hi High (pH 8-9.5) 1.72 7.59 -89.55 3 4 2 37 279.428 5 ↓
Lo Low (pH 4.5-6) 1.72 9.14 -171.76 4 4 3 39 280.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-furyl]methyl]prop N-[[5-[[(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) 2.23 7.93 -79.23 3 4 2 37 293.455 6 ↓
Hi High (pH 8-9.5) 2.23 8.34 -90.91 3 4 2 37 293.455 6 ↓
Lo Low (pH 4.5-6) 2.23 9.89 -173.57 4 4 3 39 294.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-furyl]methyl]prop N-[[5-[[(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) 2.02 7.7 -76.79 3 4 2 37 293.455 5 ↓
Hi High (pH 8-9.5) 2.02 8.11 -88.59 3 4 2 37 293.455 5 ↓
Lo Low (pH 4.5-6) 2.02 9.66 -171.29 4 4 3 39 294.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 6.94 -78.69 3 4 2 37 279.428 4 ↓
Hi High (pH 8-9.5) 1.73 7.35 -89.6 3 4 2 37 279.428 4 ↓
Lo Low (pH 4.5-6) 1.73 8.9 -171.61 4 4 3 39 280.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-methyl-2-furyl]me N-[[5-[[(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) 2.10 7.8 -78.04 3 4 2 37 293.455 5 ↓
Hi High (pH 8-9.5) 2.10 8.21 -89.35 3 4 2 37 293.455 5 ↓
Lo Low (pH 4.5-6) 2.10 9.76 -171.9 4 4 3 39 294.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-methyl-2-furyl]metha [5-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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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) 1.35 5.07 -83.97 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 1.35 5.48 -94.67 4 4 2 48 265.401 3 ↓
Lo Low (pH 4.5-6) 1.35 7.03 -176.23 5 4 3 50 266.409 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.66 4.28 -83.24 4 4 2 48 251.374 3 ↓
Hi High (pH 8-9.5) 0.66 4.7 -95.24 4 4 2 48 251.374 3 ↓
Hi High (pH 8-9.5) 0.66 4.29 -34.57 3 4 1 47 250.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-furyl]-N-methyl-me 1-[5-[[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 1.04 6.16 -80.97 3 4 2 37 265.401 4 ↓
Hi High (pH 8-9.5) 1.04 6.57 -92.59 3 4 2 37 265.401 4 ↓
Lo Low (pH 4.5-6) 1.04 8.1 -175.95 4 4 3 39 266.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-3-furyl]methyl]etha N-[[5-[[(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) 1.41 7.02 -80.38 3 4 2 37 279.428 5 ↓
Hi High (pH 8-9.5) 1.41 7.43 -92.39 3 4 2 37 279.428 5 ↓
Lo Low (pH 4.5-6) 1.41 8.97 -176.18 4 4 3 39 280.436 5 ↓

Parameters Provided:

ring.id = 312614
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 = 312614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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