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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]-4-pyridyl]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) 0.83 6.44 -95.32 4 4 2 48 248.374 2 ↓
Hi High (pH 8-9.5) 0.83 4.47 -5.09 2 4 0 45 246.358 2 ↓
Hi High (pH 8-9.5) 0.83 4.77 -27.17 3 4 1 47 247.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-pyridyl]methanamine [6-[(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) 0.88 6.42 -87.76 4 4 2 48 248.374 2 ↓
Hi High (pH 8-9.5) 0.88 4.85 -46 3 4 1 47 247.366 2 ↓
Hi High (pH 8-9.5) 0.88 4.44 -5.26 2 4 0 45 246.358 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]-3-pyridyl]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) 0.83 6.44 -96.39 4 4 2 48 248.374 2 ↓
Hi High (pH 8-9.5) 0.83 4.84 -49.1 3 4 1 47 247.366 2 ↓
Mid Mid (pH 6-8) 0.83 6.93 -181.07 5 4 3 49 249.382 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]-4,6-dimethyl-3-pyridyl]methana [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) 1.64 8.19 -176.58 5 4 3 49 277.436 2 ↓
Hi High (pH 8-9.5) 1.64 6.2 -22.45 3 4 1 47 275.42 2 ↓
Mid Mid (pH 6-8) 1.64 6.62 -98.95 4 4 2 48 276.428 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-methyl-3-pyridyl]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) 0.88 7.04 -96.78 4 4 2 48 262.401 2 ↓
Hi High (pH 8-9.5) 0.88 5.44 -49.28 3 4 1 47 261.393 2 ↓
Mid Mid (pH 6-8) 0.88 7.5 -179.96 5 4 3 49 263.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridin-3-amine 6-[(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) 1.34 6.29 -34.56 3 4 1 47 233.339 1 ↓
Hi High (pH 8-9.5) 1.34 4.72 -5.48 2 4 0 45 232.331 1 ↓
Mid Mid (pH 6-8) 1.34 6.6 -81.14 4 4 2 48 234.347 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-pyridin-3-amine 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 7.06 -32.58 3 4 1 47 312.235 1 ↓
Hi High (pH 8-9.5) 2.08 5.48 -4.46 2 4 0 45 311.227 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-pyridine-3-carboxamide 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) 0.09 3.56 -31.27 5 6 1 90 276.364 2 ↓
Hi High (pH 8-9.5) 0.09 1.97 -10.49 4 6 0 88 275.356 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]pyridin-4-amine 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) 0.72 6.6 -80.71 4 4 2 48 234.347 1 ↓
Mid Mid (pH 6-8) 0.72 5.04 -26.49 3 4 1 47 233.339 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-pyridine-3-carbonitrile 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) 1.03 6.67 -32.96 3 5 1 70 258.349 1 ↓
Hi High (pH 8-9.5) 1.03 5.08 -6.87 2 5 0 69 257.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methoxy-pyridin-3-amine 6-[(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) 1.53 5.05 -36.24 3 5 1 56 263.365 2 ↓
Hi High (pH 8-9.5) 1.53 3.47 -5.84 2 5 0 55 262.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-ethoxy-pyridin-3-amine 6-[(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) 1.90 5.99 -36.09 3 5 1 56 277.392 3 ↓
Hi High (pH 8-9.5) 1.90 4.41 -5.81 2 5 0 55 276.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-isopropoxy-pyridin-3-amine 6-[(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 6.91 -35.83 3 5 1 56 291.419 3 ↓
Hi High (pH 8-9.5) 2.27 5.33 -5.48 2 5 0 55 290.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-propoxy-pyridin-3-amine 6-[(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) 2.40 6.79 -35.96 3 5 1 56 291.419 4 ↓
Hi High (pH 8-9.5) 2.40 5.21 -5.65 2 5 0 55 290.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5-methyl-pyridin-3-amine 6-[(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) 1.72 7.09 -30.61 3 4 1 47 247.366 1 ↓
Hi High (pH 8-9.5) 1.72 5.52 -5.85 2 4 0 45 246.358 1 ↓
Mid Mid (pH 6-8) 1.72 7.58 -80.8 4 4 2 48 248.374 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N'-hydroxy-pyridine-3-carboxami 6-[(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) 0.01 5.09 -39.44 4 6 1 79 276.364 2 ↓
Hi High (pH 8-9.5) 0.01 3.51 -8.07 3 6 0 78 275.356 2 ↓
Lo Low (pH 4.5-6) 0.01 5.39 -91.45 5 6 2 80 277.372 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-pyridine-3-carboxami 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) -0.04 5.05 -34.81 4 6 1 79 276.364 2 ↓
Hi High (pH 8-9.5) -0.04 3.47 -7.51 3 6 0 78 275.356 2 ↓
Lo Low (pH 4.5-6) -0.04 5.55 -90.23 5 6 2 80 277.372 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-6-methyl-pyridine-3- 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) 0.01 6.64 -31.41 4 6 1 79 290.391 2 ↓
Hi High (pH 8-9.5) 0.01 5.06 -7.73 3 6 0 78 289.383 2 ↓
Mid Mid (pH 6-8) 0.01 7.09 -85.02 5 6 2 80 291.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyridine-3-carboxamidine 6-[(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) 0.08 6.28 -78.41 5 5 2 72 261.373 2 ↓
Hi High (pH 8-9.5) 0.08 4.7 -33.44 4 5 1 71 260.365 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]pyridine-4-carboxamidine 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) 0.03 6.48 -168.29 6 5 3 73 262.381 2 ↓
Hi High (pH 8-9.5) 0.03 4.6 -36.49 4 5 1 71 260.365 2 ↓
Mid Mid (pH 6-8) 0.03 4.91 -93.83 5 5 2 72 261.373 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]pyridine-3-carboxamidine 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) 0.03 6.12 -81.79 5 5 2 72 261.373 2 ↓
Hi High (pH 8-9.5) 0.03 5.5 -6.8 3 5 0 69 259.357 2 ↓
Mid Mid (pH 6-8) 0.03 7.07 -28.89 4 5 1 70 260.365 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]-4,6-dimethyl-pyridine-3-carboxa 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) 0.85 6.83 -81.34 5 5 2 72 289.427 2 ↓
Hi High (pH 8-9.5) 0.85 5.25 -6.85 3 5 0 69 287.411 2 ↓
Mid Mid (pH 6-8) 0.85 6.82 -32.53 4 5 1 70 288.419 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-methyl-pyridine-3-carboxamidi 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) 0.08 6.74 -81.97 5 5 2 72 275.4 2 ↓
Hi High (pH 8-9.5) 0.08 6.11 -6.98 3 5 0 69 273.384 2 ↓
Mid Mid (pH 6-8) 0.08 7.68 -28.78 4 5 1 70 274.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methanol [6-[(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) 1.10 5.85 -37.22 2 4 1 41 248.35 2 ↓
Hi High (pH 8-9.5) 1.10 4.27 -6.43 1 4 0 40 247.342 2 ↓
Mid Mid (pH 6-8) 1.10 6.13 -83.83 3 4 2 42 249.358 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-pyridyl]methanol [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) 0.98 5.73 -37.11 2 4 1 41 248.35 2 ↓
Hi High (pH 8-9.5) 0.98 4.15 -7.01 1 4 0 40 247.342 2 ↓
Mid Mid (pH 6-8) 0.98 6.03 -84.73 3 4 2 42 249.358 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]-3-pyridyl]methanol [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) 0.98 5.87 -33.68 2 4 1 41 248.35 2 ↓
Hi High (pH 8-9.5) 0.98 4.29 -6.23 1 4 0 40 247.342 2 ↓
Mid Mid (pH 6-8) 0.98 6.36 -85.94 3 4 2 42 249.358 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-2-pyridyl]methanol [6-[(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) 2.12 6.06 -39.39 2 4 1 41 282.795 2 ↓
Hi High (pH 8-9.5) 2.12 4.5 -6.73 1 4 0 40 281.787 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]-4,6-dimethyl-3-pyridyl]methano [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) 1.80 7.54 -81.38 3 4 2 42 277.412 2 ↓
Mid Mid (pH 6-8) 1.80 5.96 -23.74 2 4 1 41 276.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-pyridyl]methanol [6-[(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) 1.03 5.71 -36.9 2 4 1 41 248.35 2 ↓
Hi High (pH 8-9.5) 1.03 4.14 -7.18 1 4 0 40 247.342 2 ↓
Mid Mid (pH 6-8) 1.03 6.02 -84.49 3 4 2 42 249.358 2 ↓

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Draw Identity 99% 90% 80% 70%

Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5-chloro-3-pyridyl]methanol [6-[(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) 1.64 6.21 -32.31 2 4 1 41 282.795 2 ↓
Hi High (pH 8-9.5) 1.64 4.63 -6.16 1 4 0 40 281.787 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-bromo-3-pyridyl]methanol [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) 1.94 6.48 -35.13 2 4 1 41 327.246 2 ↓
Hi High (pH 8-9.5) 1.94 4.89 -5.31 1 4 0 40 326.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[6-(chloromethyl)-2-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[6-(chloromethyl)-2-pyri…

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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) 2.34 9.59 -35.56 1 3 1 21 266.796 2 ↓
Hi High (pH 8-9.5) 2.34 8.02 -5.6 0 3 0 19 265.788 2 ↓
Lo Low (pH 4.5-6) 2.34 9.88 -84.27 2 3 2 22 267.804 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[4-(chloromethyl)-2-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[4-(chloromethyl)-2-pyri…

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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) 2.22 9.69 -36.03 1 3 1 21 266.796 2 ↓
Hi High (pH 8-9.5) 2.22 8.12 -5.17 0 3 0 19 265.788 2 ↓
Lo Low (pH 4.5-6) 2.22 10 -86.67 2 3 2 22 267.804 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[3-(chloromethyl)-2-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[3-(chloromethyl)-2-pyri…

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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) 2.22 9.82 -31.94 1 3 1 21 266.796 2 ↓
Hi High (pH 8-9.5) 2.22 8.25 -5.21 0 3 0 19 265.788 2 ↓
Lo Low (pH 4.5-6) 2.22 10.32 -87.26 2 3 2 22 267.804 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[5-chloro-6-(chloromethyl)-2-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[5-chloro-6-(chloromethy…

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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) 3.36 10.01 -38 1 3 1 21 301.241 2 ↓
Hi High (pH 8-9.5) 3.36 8.45 -4.37 0 3 0 19 300.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[3-(chloromethyl)-4,6-dimethyl-2-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diaze (9aR)-2-[3-(chloromethyl)-4,6-di…

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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) 3.04 11.41 -83.25 2 3 2 22 295.858 2 ↓
Hi High (pH 8-9.5) 3.04 9.39 -5.29 0 3 0 19 293.842 2 ↓
Mid Mid (pH 6-8) 3.04 9.85 -24.7 1 3 1 21 294.85 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[5-(chloromethyl)-2-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[5-(chloromethyl)-2-pyri…

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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 9.67 -35.87 1 3 1 21 266.796 2 ↓
Hi High (pH 8-9.5) 2.27 8.09 -5.48 0 3 0 19 265.788 2 ↓
Lo Low (pH 4.5-6) 2.27 9.97 -86.69 2 3 2 22 267.804 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[3-chloro-5-(chloromethyl)-2-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[3-chloro-5-(chloromethy…

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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) 2.88 10.17 -31.62 1 3 1 21 301.241 2 ↓
Hi High (pH 8-9.5) 2.88 8.58 -4.78 0 3 0 19 300.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[5-bromo-3-(chloromethyl)-2-pyridyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[5-bromo-3-(chloromethyl…

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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) 3.17 10.42 -33.3 1 3 1 21 345.692 2 ↓
Hi High (pH 8-9.5) 3.17 8.85 -3.99 0 3 0 19 344.684 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5-chloro-3-pyridyl]methyl]e N-[[6-[(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) 2.24 9.65 -82.4 3 4 2 37 310.873 4 ↓
Hi High (pH 8-9.5) 2.24 8.07 -43.82 2 4 1 36 309.865 4 ↓
Hi High (pH 8-9.5) 2.24 6.7 -3.66 1 4 0 31 308.857 4 ↓

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]-4-pyridyl]-N-methyl-methanam 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 8.31 -91.9 3 4 2 37 262.401 3 ↓
Hi High (pH 8-9.5) 1.20 5.6 -27.47 2 4 1 33 261.393 3 ↓
Hi High (pH 8-9.5) 1.20 5.29 -4.79 1 4 0 31 260.385 3 ↓

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]-4-pyridyl]methyl]ethanamine N-[[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) 1.58 9.17 -91.5 3 4 2 37 276.428 4 ↓
Hi High (pH 8-9.5) 1.58 7.59 -42.77 2 4 1 36 275.42 4 ↓
Hi High (pH 8-9.5) 1.58 6.53 -27.48 2 4 1 33 275.42 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]-4-pyridyl]methyl]propan-1-a N-[[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) 2.08 9.92 -93.02 3 4 2 37 290.455 5 ↓
Hi High (pH 8-9.5) 2.08 8.34 -43.62 2 4 1 36 289.447 5 ↓
Hi High (pH 8-9.5) 2.08 7.29 -27.55 2 4 1 33 289.447 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]-4-pyridyl]methyl]propan-2-a N-[[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) 1.88 9.7 -90.74 3 4 2 37 290.455 4 ↓
Hi High (pH 8-9.5) 1.88 8.12 -41.09 2 4 1 36 289.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methyl]ethanamine N-[[6-[(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) 1.70 9.11 -80.7 3 4 2 37 276.428 4 ↓
Hi High (pH 8-9.5) 1.70 7.53 -35.75 2 4 1 36 275.42 4 ↓
Lo Low (pH 4.5-6) 1.70 8.01 -81.58 3 4 2 34 276.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]-N-methyl-methanam 1-[6-[(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) 1.32 8.25 -81.44 3 4 2 37 262.401 3 ↓
Hi High (pH 8-9.5) 1.32 5.49 -24.37 2 4 1 33 261.393 3 ↓
Hi High (pH 8-9.5) 1.32 6.67 -36.71 2 4 1 36 261.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methyl]propan-1-a N-[[6-[(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) 2.20 9.86 -81.89 3 4 2 37 290.455 5 ↓
Hi High (pH 8-9.5) 2.20 8.29 -36.47 2 4 1 36 289.447 5 ↓
Lo Low (pH 4.5-6) 2.20 8.77 -81.79 3 4 2 34 290.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methyl]propan-2-a N-[[6-[(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) 2.00 9.63 -79.59 3 4 2 37 290.455 4 ↓
Hi High (pH 8-9.5) 2.00 8.06 -33.88 2 4 1 36 289.447 4 ↓
Lo Low (pH 4.5-6) 2.00 8.7 -81.8 3 4 2 34 290.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-pyridyl]methanamine [6-[(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) 0.95 6.38 -86.44 4 4 2 48 248.374 2 ↓
Hi High (pH 8-9.5) 0.95 4.67 -25.1 3 4 1 47 247.366 2 ↓
Hi High (pH 8-9.5) 0.95 4.4 -4.92 2 4 0 45 246.358 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-2-pyridyl]methanamine [6-[(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) 1.96 6.76 -84.05 4 4 2 48 282.819 2 ↓
Hi High (pH 8-9.5) 1.96 4.79 -4.34 2 4 0 45 280.803 2 ↓
Hi High (pH 8-9.5) 1.96 5.2 -38.34 3 4 1 47 281.811 2 ↓

Parameters Provided:

ring.id = 312572
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 = 312572 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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