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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]-5-chloro-phenyl]methanamine [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) 2.38 8.01 -100.27 4 3 2 35 281.831 2 ↓
Hi High (pH 8-9.5) 2.38 6.44 -46.6 3 3 1 34 280.823 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-methyl-phenyl]methanamine [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) 2.15 8.19 -95.16 4 3 2 35 261.413 2 ↓
Hi High (pH 8-9.5) 2.15 6.61 -44.19 3 3 1 34 260.405 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]-6-chloro-phenyl]methanamine [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) 2.36 8.11 -94.03 4 3 2 35 281.831 2 ↓
Hi High (pH 8-9.5) 2.36 6.54 -39.99 3 3 1 34 280.823 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-chloro-phenyl]methanamine [4-[(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) 2.38 7.4 -82.95 4 3 2 35 281.831 2 ↓
Hi High (pH 8-9.5) 2.38 5.82 -39.27 3 3 1 34 280.823 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-phenyl]methanamine [4-[(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) 2.38 8.06 -87.37 4 3 2 35 281.831 2 ↓
Hi High (pH 8-9.5) 2.38 6.5 -46.9 3 3 1 34 280.823 2 ↓

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-chloro-phenyl]methanamine [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) 2.38 8.05 -100.52 4 3 2 35 281.831 2 ↓
Hi High (pH 8-9.5) 2.38 6.49 -49.25 3 3 1 34 280.823 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5-amino-benzenesulfonamide 3-[(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) 0.29 1.74 -41.55 5 6 1 94 311.431 2 ↓
Hi High (pH 8-9.5) 0.29 0.16 -10.67 4 6 0 93 310.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluoro-aniline 4-[(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) 1.85 7.21 -29.74 3 3 1 34 268.331 1 ↓
Hi High (pH 8-9.5) 1.85 5.63 -4.49 2 3 0 32 267.323 1 ↓

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]aniline 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) 2.03 7.6 -31.68 3 3 1 34 232.351 1 ↓
Hi High (pH 8-9.5) 2.03 6.03 -2.31 2 3 0 32 231.343 1 ↓
Lo Low (pH 4.5-6) 2.03 7.46 -90.59 4 3 2 35 233.359 1 ↓

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]-5-amino-benzonitrile 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) 1.35 7.77 -36.37 3 4 1 57 257.361 1 ↓
Hi High (pH 8-9.5) 1.35 6.21 -5.6 2 4 0 56 256.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-aniline 3-[(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) 2.43 8.26 -31.5 3 3 1 34 246.378 1 ↓
Hi High (pH 8-9.5) 2.43 6.71 -2.86 2 3 0 32 245.37 1 ↓

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]-5-fluoro-aniline 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) 2.17 7.68 -34.94 3 3 1 34 250.341 1 ↓
Hi High (pH 8-9.5) 2.17 6.1 -2.44 2 3 0 32 249.333 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(trifluoromethyl)aniline 4-[(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) 2.90 7.94 -34.46 3 3 1 34 300.348 2 ↓
Hi High (pH 8-9.5) 2.90 6.35 -3.97 2 3 0 32 299.34 2 ↓

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]-5-chloro-aniline 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) 2.68 8.12 -34.01 3 3 1 34 266.796 1 ↓
Hi High (pH 8-9.5) 2.68 6.55 -1.92 2 3 0 32 265.788 1 ↓

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]-5-bromo-aniline 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) 2.81 8.22 -34.03 3 3 1 34 311.247 1 ↓
Hi High (pH 8-9.5) 2.81 6.66 -1.9 2 3 0 32 310.239 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-fluoro-aniline 4-[(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) 1.76 7.24 -33.36 3 3 1 34 250.341 1 ↓
Hi High (pH 8-9.5) 1.76 5.66 -3.75 2 3 0 32 249.333 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(trifluoromethyl)aniline 4-[(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) 2.49 8.26 -33.6 3 3 1 34 300.348 2 ↓
Hi High (pH 8-9.5) 2.49 6.69 -3.4 2 3 0 32 299.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]aniline 3-[(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) 1.64 6.77 -33.33 3 3 1 34 232.351 1 ↓
Hi High (pH 8-9.5) 1.64 5.2 -3.86 2 3 0 32 231.343 1 ↓

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]-3-chloro-aniline 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) 2.66 7.85 -28.81 3 3 1 34 266.796 1 ↓
Hi High (pH 8-9.5) 2.66 6.27 -2.58 2 3 0 32 265.788 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-amino-benzenesulfonamide 4-[(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) 0.70 2.56 -42.61 5 6 1 94 311.431 2 ↓
Hi High (pH 8-9.5) 0.70 1 -9.28 4 6 0 93 310.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methyl-aniline 4-[(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 8.16 -31.43 3 3 1 34 246.378 1 ↓
Hi High (pH 8-9.5) 2.04 6.6 -2.74 2 3 0 32 245.37 1 ↓
Lo Low (pH 4.5-6) 2.04 8.02 -84.09 4 3 2 35 247.386 1 ↓

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]-5-methyl-aniline 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) 2.45 8.26 -31.71 3 3 1 34 246.378 1 ↓
Hi High (pH 8-9.5) 2.45 6.7 -2.41 2 3 0 32 245.37 1 ↓
Lo Low (pH 4.5-6) 2.45 8.13 -91.19 4 3 2 35 247.386 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-aniline 4-[(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) 2.45 7.56 -32.73 3 3 1 34 246.378 1 ↓
Hi High (pH 8-9.5) 2.45 5.97 -3.73 2 3 0 32 245.37 1 ↓

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]-5-methylsulfonyl-aniline 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) 0.87 5.14 -42.87 3 5 1 68 310.443 2 ↓
Hi High (pH 8-9.5) 0.87 3.58 -10.35 2 5 0 67 309.435 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-amino-benzamide 4-[(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) 0.82 4.38 -42.16 5 5 1 77 275.376 2 ↓
Hi High (pH 8-9.5) 0.82 2.82 -7.41 4 5 0 76 274.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-amino-benzonitrile 4-[(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) 1.76 7.99 -38.72 3 4 1 57 257.361 1 ↓
Hi High (pH 8-9.5) 1.76 6.45 -4.14 2 4 0 56 256.353 1 ↓

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]-6-fluoro-aniline 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) 2.14 7.69 -34.76 3 3 1 34 250.341 1 ↓
Hi High (pH 8-9.5) 2.14 6.12 -2.22 2 3 0 32 249.333 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5-fluoro-aniline 3-[(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) 1.76 6.84 -35.38 3 3 1 34 250.341 1 ↓
Hi High (pH 8-9.5) 1.76 5.26 -4.47 2 3 0 32 249.333 1 ↓

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]-3,4-difluoro-aniline 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 7.64 -32.56 3 3 1 34 268.331 1 ↓
Hi High (pH 8-9.5) 2.26 6.07 -6.51 2 3 0 32 267.323 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-aniline 3-[(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 8.17 -32.02 3 3 1 34 246.378 1 ↓
Hi High (pH 8-9.5) 2.04 6.61 -2.71 2 3 0 32 245.37 1 ↓

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]-2-methyl-aniline 5-[(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) 2.45 7.56 -33.11 3 3 1 34 246.378 1 ↓
Hi High (pH 8-9.5) 2.45 5.98 -3.92 2 3 0 32 245.37 1 ↓

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]-5-nitro-aniline 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) 1.96 8.31 -41.99 3 6 1 80 277.348 2 ↓
Hi High (pH 8-9.5) 1.96 6.75 -4.89 2 6 0 78 276.34 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-fluoro-aniline 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) 2.17 7.66 -33.36 3 3 1 34 250.341 1 ↓
Hi High (pH 8-9.5) 2.17 6.1 -3.8 2 3 0 32 249.333 1 ↓
Lo Low (pH 4.5-6) 2.17 7.52 -97.49 4 3 2 35 251.349 1 ↓

Analogs

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Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N'-hydroxy-benzamidine 4-[(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) 0.91 5.57 -38.96 4 5 1 66 275.376 2 ↓
Hi High (pH 8-9.5) 0.91 4 -7.48 3 5 0 65 274.368 2 ↓
Lo Low (pH 4.5-6) 0.91 5.52 -74.85 5 5 2 68 276.384 2 ↓

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]-N'-hydroxy-benzamidine 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) 0.86 6.21 -37.2 4 5 1 66 275.376 2 ↓
Hi High (pH 8-9.5) 0.86 4.64 -5.6 3 5 0 65 274.368 2 ↓
Lo Low (pH 4.5-6) 0.86 6.05 -81.43 5 5 2 68 276.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-fluoro-N'-hydroxy-benzamidine 4-[(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) 1.00 6.02 -37.01 4 5 1 66 293.366 2 ↓
Hi High (pH 8-9.5) 1.00 4.46 -5.75 3 5 0 65 292.358 2 ↓
Lo Low (pH 4.5-6) 1.00 5.97 -80.46 5 5 2 68 294.374 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]-N'-hydroxy-4-methyl-benzamidine 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) 1.28 7.83 -33.17 4 5 1 66 289.403 2 ↓
Hi High (pH 8-9.5) 1.28 6.27 -5.13 3 5 0 65 288.395 2 ↓
Lo Low (pH 4.5-6) 1.28 6.82 -79.49 5 5 2 68 290.411 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]-6-chloro-N'-hydroxy-benzamidine 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) 1.49 6.14 -36.77 4 5 1 66 309.821 2 ↓
Hi High (pH 8-9.5) 1.49 4.57 -5.63 3 5 0 65 308.813 2 ↓
Lo Low (pH 4.5-6) 1.49 6.22 -84.02 5 5 2 68 310.829 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]-5-chloro-N'-hydroxy-benzamidine 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) 1.51 6.73 -39.43 4 5 1 66 309.821 2 ↓
Hi High (pH 8-9.5) 1.51 5.16 -5.17 3 5 0 65 308.813 2 ↓
Lo Low (pH 4.5-6) 1.51 6.58 -86.43 5 5 2 68 310.829 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-chloro-N'-hydroxy-benzamidine 4-[(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) 1.51 5.78 -40.28 4 5 1 66 309.821 2 ↓
Hi High (pH 8-9.5) 1.51 4.22 -6.23 3 5 0 65 308.813 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-N'-hydroxy-benzamidine 4-[(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) 1.51 6.71 -39.94 4 5 1 66 309.821 2 ↓
Hi High (pH 8-9.5) 1.51 5.15 -6.29 3 5 0 65 308.813 2 ↓
Lo Low (pH 4.5-6) 1.51 6.65 -79.43 5 5 2 68 310.829 2 ↓

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-chloro-N'-hydroxy-benzamidine 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) 1.51 6.7 -36.76 4 5 1 66 309.821 2 ↓
Hi High (pH 8-9.5) 1.51 5.12 -4.87 3 5 0 65 308.813 2 ↓
Lo Low (pH 4.5-6) 1.51 6.57 -85.82 5 5 2 68 310.829 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]benzamidine 4-[(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) 0.98 6.77 -74.78 5 4 2 59 260.385 2 ↓
Hi High (pH 8-9.5) 0.98 5.19 -30.3 4 4 1 58 259.377 2 ↓

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]benzamidine 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 7.19 -80.39 5 4 2 59 260.385 2 ↓
Hi High (pH 8-9.5) 0.93 5.61 -30.64 4 4 1 58 259.377 2 ↓
Hi High (pH 8-9.5) 0.93 8.2 -30.12 4 4 1 58 259.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-fluoro-benzamidine 4-[(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) 1.07 7.22 -79.8 5 4 2 59 278.375 2 ↓
Hi High (pH 8-9.5) 1.07 5.65 -35.43 4 4 1 58 277.367 2 ↓

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-methyl-benzamidine 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) 1.35 7.86 -80.73 5 4 2 59 274.412 2 ↓
Hi High (pH 8-9.5) 1.35 6.28 -30.69 4 4 1 58 273.404 2 ↓
Hi High (pH 8-9.5) 1.35 7.32 -4.12 3 4 0 56 272.396 2 ↓

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]-6-chloro-benzamidine 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) 1.56 7.33 -82.57 5 4 2 59 294.83 2 ↓
Hi High (pH 8-9.5) 1.56 5.72 -4.3 3 4 0 56 292.814 2 ↓
Mid Mid (pH 6-8) 1.56 7.29 -35.94 4 4 1 58 293.822 2 ↓

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]-5-chloro-benzamidine 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) 1.58 7.7 -85.56 5 4 2 59 294.83 2 ↓
Hi High (pH 8-9.5) 1.58 7.17 -2.63 3 4 0 56 292.814 2 ↓
Hi High (pH 8-9.5) 1.58 6.13 -32.39 4 4 1 58 293.822 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-chloro-benzamidine 4-[(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) 1.58 6.88 -74.74 5 4 2 59 294.83 2 ↓
Hi High (pH 8-9.5) 1.58 5.3 -29.06 4 4 1 58 293.822 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-benzamidine 4-[(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) 1.58 7.9 -78.88 5 4 2 59 294.83 2 ↓
Hi High (pH 8-9.5) 1.58 6.35 -34.08 4 4 1 58 293.822 2 ↓

Parameters Provided:

ring.id = 312574
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 = 312574 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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