UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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-(chloromethyl)thiazole 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) 2.46 8.63 -37.6 1 3 1 21 272.825 2 ↓
Mid Mid (pH 6-8) 2.46 7.07 -6 0 3 0 19 271.817 2 ↓

Analogs

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Popular Name: 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]thiazol-5-yl]ethanone 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) 1.78 8.03 -43.62 1 4 1 38 266.39 2 ↓
Mid Mid (pH 6-8) 1.78 6.44 -9.72 0 4 0 36 265.382 2 ↓

Analogs

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Popular Name: 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-thiazol-5-yl]ethano 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) 2.00 8.64 -42.89 1 4 1 38 280.417 2 ↓
Mid Mid (pH 6-8) 2.00 7.1 -8.28 0 4 0 36 279.409 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]thiazole-5-carbaldehyde 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) 1.68 7.32 -42.84 1 4 1 38 252.363 2 ↓
Mid Mid (pH 6-8) 1.68 5.74 -8.36 0 4 0 36 251.355 2 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 8.49 -80.9 3 4 2 37 296.484 3 ↓
Hi High (pH 8-9.5) 2.23 5.63 -6.11 1 4 0 31 294.468 3 ↓
Mid Mid (pH 6-8) 2.23 6.92 -38.69 2 4 1 36 295.476 3 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 9.33 -80.99 3 4 2 37 310.511 4 ↓
Hi High (pH 8-9.5) 2.60 6.57 -6.08 1 4 0 31 308.495 4 ↓
Mid Mid (pH 6-8) 2.60 7.75 -36.92 2 4 1 36 309.503 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 9.34 -79.72 3 4 2 37 310.511 4 ↓
Hi High (pH 8-9.5) 2.60 6.56 -5.34 1 4 0 31 308.495 4 ↓
Mid Mid (pH 6-8) 2.60 7.77 -37.12 2 4 1 36 309.503 4 ↓

Analogs

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Popular Name: 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]thiazol-5-yl]-N-methyl-methan 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) 1.44 7.49 -82.9 3 4 2 37 268.43 3 ↓
Hi High (pH 8-9.5) 1.44 4.46 -5.51 1 4 0 31 266.414 3 ↓
Mid Mid (pH 6-8) 1.44 5.9 -39.21 2 4 1 36 267.422 3 ↓

Analogs

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Popular Name: N-[[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]thiazol-5-yl]methyl]ethanami 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) 1.82 8.35 -82.35 3 4 2 37 282.457 4 ↓
Hi High (pH 8-9.5) 1.82 5.39 -5.34 1 4 0 31 280.441 4 ↓
Mid Mid (pH 6-8) 1.82 6.76 -38.39 2 4 1 36 281.449 4 ↓

Analogs

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Popular Name: N-[[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]thiazol-5-yl]methyl]propan-1 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) 2.32 9.1 -83.55 3 4 2 37 296.484 5 ↓
Hi High (pH 8-9.5) 2.32 6.15 -5.22 1 4 0 31 294.468 5 ↓
Mid Mid (pH 6-8) 2.32 7.51 -39.13 2 4 1 36 295.476 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]thiazol-5-yl]methyl]propan-2 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) 2.12 8.88 -81.18 3 4 2 37 296.484 4 ↓
Hi High (pH 8-9.5) 2.12 6.06 -5.2 1 4 0 31 294.468 4 ↓
Mid Mid (pH 6-8) 2.12 7.29 -36.62 2 4 1 36 295.476 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]thiazol-5-yl]methyl]-2-methy 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) 2.63 9.31 -79.83 3 4 2 37 310.511 4 ↓
Hi High (pH 8-9.5) 2.63 6.47 -5.17 1 4 0 31 308.495 4 ↓
Mid Mid (pH 6-8) 2.63 7.72 -34.81 2 4 1 36 309.503 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]thiazol-5-yl]methyl]-2-methy 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) 2.57 9.78 -83.76 3 4 2 37 310.511 5 ↓
Hi High (pH 8-9.5) 2.57 6.98 -5.07 1 4 0 31 308.495 5 ↓
Mid Mid (pH 6-8) 2.57 8.21 -39.05 2 4 1 36 309.503 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]thiazol-5-yl]methyl]-2-metho 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) 1.43 7.48 -82.51 3 5 2 46 312.483 6 ↓
Hi High (pH 8-9.5) 1.43 4.54 -6.54 1 5 0 41 310.467 6 ↓
Mid Mid (pH 6-8) 1.43 6.13 -36.37 2 5 1 42 311.475 6 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 8.03 -80.55 3 4 2 37 282.457 3 ↓
Hi High (pH 8-9.5) 2.00 5.17 -4.87 1 4 0 31 280.441 3 ↓
Mid Mid (pH 6-8) 2.00 6.45 -38.4 2 4 1 36 281.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 8.02 -81.59 3 4 2 37 282.457 3 ↓
Hi High (pH 8-9.5) 2.00 5.18 -5.77 1 4 0 31 280.441 3 ↓
Mid Mid (pH 6-8) 2.00 6.45 -38.03 2 4 1 36 281.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 8.87 -79.58 3 4 2 37 296.484 4 ↓
Hi High (pH 8-9.5) 2.38 6.12 -5.43 1 4 0 31 294.468 4 ↓
Mid Mid (pH 6-8) 2.38 7.28 -36.99 2 4 1 36 295.476 4 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 8.87 -80.48 3 4 2 37 296.484 4 ↓
Hi High (pH 8-9.5) 2.38 6.08 -4.57 1 4 0 31 294.468 4 ↓
Mid Mid (pH 6-8) 2.38 7.29 -36.62 2 4 1 36 295.476 4 ↓

Analogs

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

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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 9.63 -80.64 3 4 2 37 310.511 5 ↓
Hi High (pH 8-9.5) 2.88 6.87 -5.34 1 4 0 31 308.495 5 ↓
Mid Mid (pH 6-8) 2.88 8.05 -37.63 2 4 1 36 309.503 5 ↓

Analogs

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

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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 9.62 -81.59 3 4 2 37 310.511 5 ↓
Hi High (pH 8-9.5) 2.88 6.84 -4.47 1 4 0 31 308.495 5 ↓
Mid Mid (pH 6-8) 2.88 8.05 -37.3 2 4 1 36 309.503 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.03 6.79 -85.86 4 4 2 48 282.457 2 ↓
Hi High (pH 8-9.5) -0.03 4.86 -6.24 2 4 0 45 280.441 2 ↓
Mid Mid (pH 6-8) -0.03 6.43 -35.82 3 4 1 47 281.449 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]thiazol-5-yl]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) 1.07 5.61 -87.95 4 4 2 48 254.403 2 ↓
Hi High (pH 8-9.5) 1.07 3.62 -6.07 2 4 0 45 252.387 2 ↓
Mid Mid (pH 6-8) 1.07 5.21 -36.27 3 4 1 47 253.395 2 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.25 6.28 -85.42 4 4 2 48 268.43 2 ↓
Hi High (pH 8-9.5) -0.25 4.37 -5.87 2 4 0 45 266.414 2 ↓
Mid Mid (pH 6-8) -0.25 5.96 -36.2 3 4 1 47 267.422 2 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.25 6.28 -86.5 4 4 2 48 268.43 2 ↓
Hi High (pH 8-9.5) -0.25 4.36 -5.55 2 4 0 45 266.414 2 ↓
Mid Mid (pH 6-8) -0.25 5.94 -36.06 3 4 1 47 267.422 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]thiazole-5-carboxylic 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) 1.46 8.17 -73.99 1 5 0 61 267.354 2 ↓
Mid Mid (pH 6-8) 1.46 6.59 -52 0 5 -1 59 266.346 2 ↓
Lo Low (pH 4.5-6) 1.46 8.65 -88.44 2 5 1 62 268.362 2 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 6.16 -37.99 2 4 1 41 282.433 2 ↓
Mid Mid (pH 6-8) 1.67 4.58 -8.22 1 4 0 40 281.425 2 ↓
Lo Low (pH 4.5-6) 1.67 6.61 -82.13 3 4 2 42 283.441 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]thiazol-5-yl]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) 1.22 4.87 -38.15 2 4 1 41 254.379 2 ↓
Mid Mid (pH 6-8) 1.22 3.29 -8.28 1 4 0 40 253.371 2 ↓
Lo Low (pH 4.5-6) 1.22 5.36 -84.46 3 4 2 42 255.387 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.67 -38.32 2 4 1 41 268.406 2 ↓
Mid Mid (pH 6-8) 1.45 4.12 -6.38 1 4 0 40 267.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.66 -38.08 2 4 1 41 268.406 2 ↓
Mid Mid (pH 6-8) 1.45 4.12 -6.53 1 4 0 40 267.398 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-ethyl-thiazole-5-carbaldehyde 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 8.64 -42.76 1 4 1 38 280.417 3 ↓
Mid Mid (pH 6-8) 2.47 7.06 -9.08 0 4 0 36 279.409 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]-4-propyl-thiazole-5-carbaldehyd 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) 2.97 9.42 -42.56 1 4 1 38 294.444 4 ↓
Mid Mid (pH 6-8) 2.97 7.84 -8.72 0 4 0 36 293.436 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]-4-tert-butyl-thiazole-5-carbald 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) 3.62 9.69 -42.07 1 4 1 38 308.471 3 ↓
Mid Mid (pH 6-8) 3.62 8.11 -8.31 0 4 0 36 307.463 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]-4-methyl-thiazole-5-carbaldehyd 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) 1.90 7.91 -43.16 1 4 1 38 266.39 2 ↓
Mid Mid (pH 6-8) 1.90 6.33 -9.53 0 4 0 36 265.382 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-methyl-thiazole-5-carboxylic 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) 1.68 8.72 -73.91 1 5 0 61 281.381 2 ↓
Mid Mid (pH 6-8) 1.68 7.14 -51.89 0 5 -1 59 280.373 2 ↓
Lo Low (pH 4.5-6) 1.68 9.09 -87.54 2 5 1 62 282.389 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-ethyl-thiazole-5-carboxylic 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) 2.25 9.44 -73.98 1 5 0 61 295.408 3 ↓
Mid Mid (pH 6-8) 2.25 7.86 -52.32 0 5 -1 59 294.4 3 ↓
Lo Low (pH 4.5-6) 2.25 9.79 -87.73 2 5 1 62 296.416 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]-4-propyl-thiazole-5-carboxylic 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) 2.75 10.22 -74.35 1 5 0 61 309.435 4 ↓
Mid Mid (pH 6-8) 2.75 8.63 -52.82 0 5 -1 59 308.427 4 ↓
Lo Low (pH 4.5-6) 2.75 10.56 -87.99 2 5 1 62 310.443 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]-4-methyl-thiazol-5-yl]methanam [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) 1.29 6.11 -88.12 4 4 2 48 268.43 2 ↓
Hi High (pH 8-9.5) 1.29 4.14 -6.32 2 4 0 45 266.414 2 ↓
Mid Mid (pH 6-8) 1.29 5.71 -36.36 3 4 1 47 267.422 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-tert-butyl-thiazol-5-yl]meth [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) 3.02 8.05 -89.73 4 4 2 48 310.511 3 ↓
Hi High (pH 8-9.5) 3.02 6.09 -5.67 2 4 0 45 308.495 3 ↓
Mid Mid (pH 6-8) 3.02 7.74 -37.05 3 4 1 47 309.503 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]-4-ethyl-thiazol-5-yl]methanami [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) 1.86 6.9 -88.01 4 4 2 48 282.457 3 ↓
Hi High (pH 8-9.5) 1.86 4.94 -5.87 2 4 0 45 280.441 3 ↓
Mid Mid (pH 6-8) 1.86 6.5 -37.44 3 4 1 47 281.449 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]-4-propyl-thiazol-5-yl]methanam [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) 2.37 7.73 -90.08 4 4 2 48 296.484 4 ↓
Hi High (pH 8-9.5) 2.37 5.72 -5.82 2 4 0 45 294.468 4 ↓
Mid Mid (pH 6-8) 2.37 7.28 -37.33 3 4 1 47 295.476 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-methyl-thiazol-5-yl]-N-met 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) 1.67 7.98 -82.98 3 4 2 37 282.457 3 ↓
Hi High (pH 8-9.5) 1.67 4.96 -5.88 1 4 0 31 280.441 3 ↓
Mid Mid (pH 6-8) 1.67 6.41 -39.67 2 4 1 36 281.449 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-methyl-thiazol-5-yl]methy 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) 2.04 8.87 -82.44 3 4 2 37 296.484 4 ↓
Hi High (pH 8-9.5) 2.04 5.92 -5.61 1 4 0 31 294.468 4 ↓
Mid Mid (pH 6-8) 2.04 7.29 -38.87 2 4 1 36 295.476 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-methyl-thiazol-5-yl]methy 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) 2.54 9.62 -83.64 3 4 2 37 310.511 5 ↓
Hi High (pH 8-9.5) 2.54 6.69 -5.45 1 4 0 31 308.495 5 ↓
Mid Mid (pH 6-8) 2.54 8.05 -39.61 2 4 1 36 309.503 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-methyl-thiazol-5-yl]methy 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) 2.34 9.36 -81.06 3 4 2 37 310.511 4 ↓
Hi High (pH 8-9.5) 2.34 6.58 -5.64 1 4 0 31 308.495 4 ↓
Mid Mid (pH 6-8) 2.34 7.79 -36.8 2 4 1 36 309.503 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-ethyl-thiazol-5-yl]-N-meth 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) 2.24 8.77 -82.7 3 4 2 37 296.484 4 ↓
Hi High (pH 8-9.5) 2.24 5.82 -5.51 1 4 0 31 294.468 4 ↓
Mid Mid (pH 6-8) 2.24 7.2 -39.64 2 4 1 36 295.476 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-ethyl-thiazol-5-yl]methyl 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) 2.61 9.64 -81.88 3 4 2 37 310.511 5 ↓
Hi High (pH 8-9.5) 2.61 6.76 -5.39 1 4 0 31 308.495 5 ↓
Mid Mid (pH 6-8) 2.61 8.07 -38.59 2 4 1 36 309.503 5 ↓

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-propyl-thiazol-5-yl]-N-met 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) 2.74 9.55 -83.15 3 4 2 37 310.511 5 ↓
Hi High (pH 8-9.5) 2.74 6.6 -5.32 1 4 0 31 308.495 5 ↓
Mid Mid (pH 6-8) 2.74 7.97 -40.01 2 4 1 36 309.503 5 ↓

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-thiazol-5-yl]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) 1.45 5.38 -38.31 2 4 1 41 268.406 2 ↓
Mid Mid (pH 6-8) 1.45 3.81 -8.71 1 4 0 40 267.398 2 ↓
Lo Low (pH 4.5-6) 1.45 5.83 -83.22 3 4 2 42 269.414 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-tert-butyl-thiazol-5-yl]meth [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) 3.17 7.38 -38.87 2 4 1 41 310.487 3 ↓
Mid Mid (pH 6-8) 3.17 5.81 -7.76 1 4 0 40 309.479 3 ↓
Lo Low (pH 4.5-6) 3.17 7.7 -82.96 3 4 2 42 311.495 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]-4-ethyl-thiazol-5-yl]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) 2.02 6.17 -39.53 2 4 1 41 282.433 3 ↓
Mid Mid (pH 6-8) 2.02 4.6 -8.07 1 4 0 40 281.425 3 ↓
Lo Low (pH 4.5-6) 2.02 6.57 -83.17 3 4 2 42 283.441 3 ↓

Parameters Provided:

ring.id = 313393
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 = 313393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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