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Analogs

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Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-one (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) 2.37 8.4 -31.61 1 3 1 25 273.4 3 ↓
Hi High (pH 8-9.5) 2.37 6.85 -7.41 0 3 0 24 272.392 3 ↓

Analogs

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Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-one (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) 2.37 8.63 -32.45 1 3 1 25 273.4 3 ↓
Hi High (pH 8-9.5) 2.37 7.06 -7.74 0 3 0 24 272.392 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]-1-(4-bromophenyl)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) 2.85 8.79 -35.47 1 3 1 25 338.269 3 ↓
Hi High (pH 8-9.5) 2.85 7.23 -7.25 0 3 0 24 337.261 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]-1-(3,4-dichlorophenyl)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) 3.33 9.14 -34.77 1 3 1 25 328.263 3 ↓
Hi High (pH 8-9.5) 3.33 7.58 -6.12 0 3 0 24 327.255 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]-1-(4-iodophenyl)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) 3.12 9.27 -35.24 1 3 1 25 385.269 3 ↓
Hi High (pH 8-9.5) 3.12 7.71 -7.06 0 3 0 24 384.261 3 ↓

Analogs

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Popular Name: 4-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]acetyl]benzonitrile 4-[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) 1.80 8.56 -39.39 1 4 1 49 284.383 3 ↓
Hi High (pH 8-9.5) 1.80 7 -10.22 0 4 0 47 283.375 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]-1-(4-hydroxyphenyl)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) 1.56 5.34 -36.6 2 4 1 45 275.372 3 ↓
Hi High (pH 8-9.5) 1.56 3.78 -9.23 1 4 0 44 274.364 3 ↓
Hi High (pH 8-9.5) 1.56 4.55 -43.77 0 4 -1 47 273.356 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]-1-(3-fluorophenyl)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) 2.18 8.23 -33.95 1 3 1 25 277.363 3 ↓
Hi High (pH 8-9.5) 2.18 6.67 -6.56 0 3 0 24 276.355 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]-1-(4-chlorophenyl)propan-1 (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) 3.05 8.92 -32.39 1 3 1 25 307.845 3 ↓
Hi High (pH 8-9.5) 3.05 7.37 -6.5 0 3 0 24 306.837 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]-1-(4-chlorophenyl)propan-1 (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) 3.05 9.15 -33.18 1 3 1 25 307.845 3 ↓
Hi High (pH 8-9.5) 3.05 7.58 -6.86 0 3 0 24 306.837 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]-1-(2,4-difluorophenyl)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) 2.30 8.31 -39.15 1 3 1 25 295.353 3 ↓
Hi High (pH 8-9.5) 2.30 6.75 -11.16 0 3 0 24 294.345 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]-1-(2-bromophenyl)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) 2.80 8.79 -35.44 1 3 1 25 338.269 3 ↓
Hi High (pH 8-9.5) 2.80 7.23 -8.93 0 3 0 24 337.261 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]-1-(3-chlorophenyl)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) 2.70 8.69 -33.47 1 3 1 25 293.818 3 ↓
Hi High (pH 8-9.5) 2.70 7.12 -6.31 0 3 0 24 292.81 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]-1-(p-tolyl)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) 2.49 8.84 -34.56 1 3 1 25 273.4 3 ↓
Hi High (pH 8-9.5) 2.49 9.18 -39.14 1 3 1 25 273.4 3 ↓
Hi High (pH 8-9.5) 2.49 7.28 -7.89 0 3 0 24 272.392 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]-1-(4-methoxyphenyl)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) 2.10 7.48 -35.64 1 4 1 34 289.399 4 ↓
Hi High (pH 8-9.5) 2.10 7.82 -40.67 1 4 1 34 289.399 4 ↓
Hi High (pH 8-9.5) 2.10 5.92 -8.51 0 4 0 33 288.391 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]-1-(3-bromophenyl)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) 2.83 8.79 -33.41 1 3 1 25 338.269 3 ↓
Hi High (pH 8-9.5) 2.83 7.23 -6.16 0 3 0 24 337.261 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]-1-(2-fluorophenyl)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) 2.16 8.24 -38.23 1 3 1 25 277.363 3 ↓
Hi High (pH 8-9.5) 2.16 6.68 -12.03 0 3 0 24 276.355 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]-1-(2,4-dichlorophenyl)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) 3.33 9.18 -36.66 1 3 1 25 328.263 3 ↓
Hi High (pH 8-9.5) 3.33 7.62 -8.55 0 3 0 24 327.255 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]-1-(4-chlorophenyl)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) 2.72 8.69 -35.52 1 3 1 25 293.818 3 ↓
Hi High (pH 8-9.5) 2.72 7.12 -7.34 0 3 0 24 292.81 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]-1-(2,5-difluorophenyl)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) 2.30 8.31 -36.13 1 3 1 25 295.353 3 ↓
Hi High (pH 8-9.5) 2.30 6.75 -9.19 0 3 0 24 294.345 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]-1-(p-tolyl)propan-1-one (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) 2.82 9.3 -32.42 1 3 1 25 287.427 3 ↓
Hi High (pH 8-9.5) 2.82 7.74 -7.65 0 3 0 24 286.419 3 ↓
Hi High (pH 8-9.5) 2.82 9.52 -34.86 1 3 1 25 287.427 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]-1-(p-tolyl)propan-1-one (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) 2.82 9.08 -31.62 1 3 1 25 287.427 3 ↓
Hi High (pH 8-9.5) 2.82 7.53 -7.32 0 3 0 24 286.419 3 ↓
Hi High (pH 8-9.5) 2.82 9.52 -34.55 1 3 1 25 287.427 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]-1-(4-methylsulfanylphenyl)ethan 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) 2.48 9.19 -35.28 1 3 1 25 305.467 4 ↓
Hi High (pH 8-9.5) 2.48 7.63 -7.87 0 3 0 24 304.459 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]-1-(2-methoxyphenyl)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) 2.05 8.64 -36.46 1 4 1 34 289.399 4 ↓
Hi High (pH 8-9.5) 2.05 7.07 -10.87 0 4 0 33 288.391 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]-1-(2,5-dichlorophenyl)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) 3.33 9.19 -34.14 1 3 1 25 328.263 3 ↓
Hi High (pH 8-9.5) 3.33 7.63 -6.99 0 3 0 24 327.255 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]-1-(3-methoxyphenyl)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) 2.08 7.47 -37.51 1 4 1 34 289.399 4 ↓
Hi High (pH 8-9.5) 2.08 5.9 -10.8 0 4 0 33 288.391 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]-1-(2-chlorophenyl)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) 2.67 8.67 -35.85 1 3 1 25 293.818 3 ↓
Hi High (pH 8-9.5) 2.67 7.12 -9.48 0 3 0 24 292.81 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]-1-(2,5-dimethylphenyl)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) 2.87 9.51 -33.62 1 3 1 25 287.427 3 ↓
Hi High (pH 8-9.5) 2.87 7.95 -6.69 0 3 0 24 286.419 3 ↓
Hi High (pH 8-9.5) 2.87 9.86 -38.55 1 3 1 25 287.427 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]-1-(4-fluorophenyl)propan-1 (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) 2.54 8.47 -32.98 1 3 1 25 291.39 3 ↓
Hi High (pH 8-9.5) 2.54 6.92 -6.91 0 3 0 24 290.382 3 ↓

Analogs

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Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-fluorophenyl)propan-1 (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) 2.54 8.69 -33.69 1 3 1 25 291.39 3 ↓
Hi High (pH 8-9.5) 2.54 7.13 -7.22 0 3 0 24 290.382 3 ↓

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Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-bromophenyl)propan-1- (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) 3.18 9.03 -32.4 1 3 1 25 352.296 3 ↓
Hi High (pH 8-9.5) 3.18 7.47 -6.44 0 3 0 24 351.288 3 ↓

Analogs

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Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-bromophenyl)propan-1- (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) 3.18 9.25 -33.15 1 3 1 25 352.296 3 ↓
Hi High (pH 8-9.5) 3.18 7.69 -6.7 0 3 0 24 351.288 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]-1-(4-ethylphenyl)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) 2.96 9.61 -34.38 1 3 1 25 287.427 4 ↓
Hi High (pH 8-9.5) 2.96 8.05 -7.66 0 3 0 24 286.419 4 ↓
Hi High (pH 8-9.5) 2.96 9.94 -39.11 1 3 1 25 287.427 4 ↓

Analogs

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Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-chlorophenyl)propan-1 (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) 3.03 8.91 -33.35 1 3 1 25 307.845 3 ↓
Hi High (pH 8-9.5) 3.03 7.36 -8.39 0 3 0 24 306.837 3 ↓

Analogs

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Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-chlorophenyl)propan-1 (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) 3.03 9.14 -34.26 1 3 1 25 307.845 3 ↓
Hi High (pH 8-9.5) 3.03 7.57 -8.71 0 3 0 24 306.837 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]-1-(3,4-difluorophenyl)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) 2.30 8.29 -36.08 1 3 1 25 295.353 3 ↓
Hi High (pH 8-9.5) 2.30 6.73 -7.04 0 3 0 24 294.345 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]-1-(2,4-dimethylphenyl)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) 2.87 9.52 -33.73 1 3 1 25 287.427 3 ↓
Hi High (pH 8-9.5) 2.87 9.86 -38.72 1 3 1 25 287.427 3 ↓
Hi High (pH 8-9.5) 2.87 7.95 -6.88 0 3 0 24 286.419 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]-1-(2,6-difluorophenyl)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) 2.27 8.2 -34.2 1 3 1 25 295.353 3 ↓
Hi High (pH 8-9.5) 2.27 6.64 -9.8 0 3 0 24 294.345 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]-1-(3,4-dimethylphenyl)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) 2.87 9.39 -34.62 1 3 1 25 287.427 3 ↓
Hi High (pH 8-9.5) 2.87 9.72 -39.02 1 3 1 25 287.427 3 ↓
Hi High (pH 8-9.5) 2.87 7.83 -8.13 0 3 0 24 286.419 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]-1-(2,4-dihydroxyphenyl)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) 1.48 3.8 -38.19 3 5 1 65 291.371 3 ↓
Hi High (pH 8-9.5) 1.48 3.25 -55.41 1 5 -1 67 289.355 3 ↓
Hi High (pH 8-9.5) 1.48 2.24 -11.02 2 5 0 64 290.363 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]-1-(3,4-dihydroxyphenyl)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) 1.07 3.27 -40.1 3 5 1 65 291.371 3 ↓
Hi High (pH 8-9.5) 1.07 1.71 -12.27 2 5 0 64 290.363 3 ↓
Hi High (pH 8-9.5) 1.07 2.63 -45.55 1 5 -1 67 289.355 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]-1-(o-tolyl)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) 2.44 8.84 -33.74 1 3 1 25 273.4 3 ↓
Hi High (pH 8-9.5) 2.44 7.28 -6.9 0 3 0 24 272.392 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]-1-(m-tolyl)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) 2.47 8.83 -34.68 1 3 1 25 273.4 3 ↓
Hi High (pH 8-9.5) 2.47 7.27 -8.09 0 3 0 24 272.392 3 ↓
Hi High (pH 8-9.5) 2.47 9.17 -39.19 1 3 1 25 273.4 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]-1-(5-fluoro-2-hydroxy-phenyl)et 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) 2.12 6.69 -35.36 2 4 1 45 293.362 3 ↓
Hi High (pH 8-9.5) 2.12 6.12 -47.48 0 4 -1 47 291.346 3 ↓
Hi High (pH 8-9.5) 2.12 5.13 -7.97 1 4 0 44 292.354 3 ↓

Analogs

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Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-butan-1-one (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) 2.91 9.25 -31.04 1 3 1 25 287.427 4 ↓
Hi High (pH 8-9.5) 2.91 7.69 -6.11 0 3 0 24 286.419 4 ↓
Hi High (pH 8-9.5) 2.91 9.59 -34.4 1 3 1 25 287.427 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]-1-phenyl-butan-1-one (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) 2.91 9.39 -30.81 1 3 1 25 287.427 4 ↓
Hi High (pH 8-9.5) 2.91 7.82 -6.36 0 3 0 24 286.419 4 ↓
Hi High (pH 8-9.5) 2.91 9.59 -35.08 1 3 1 25 287.427 4 ↓

Parameters Provided:

ring.id = 313296
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 = 313296 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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