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

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2-aminophenyl)ethanone 1-[(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 7.26 -40.25 3 4 1 51 274.388 2 ↓

Analogs

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Popular Name: 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2-aminophenyl)ethanone 1-[(9aS)-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 7.76 -39.79 3 4 1 51 274.388 2 ↓

Analogs

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Popular Name: 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(4-aminophenyl)ethanone 1-[(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) 1.10 7.16 -39.69 3 4 1 51 274.388 2 ↓

Analogs

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Popular Name: 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(4-aminophenyl)ethanone 1-[(9aS)-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) 1.10 7.68 -38.15 3 4 1 51 274.388 2 ↓

Analogs

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Popular Name: 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(3-aminophenyl)ethanone 1-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.07 7.15 -40.29 3 4 1 51 274.388 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(3-aminophenyl)ethanone 1-[(9aS)-1,3,4,5,7,8,9,9a-octahy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.07 7.67 -38.44 3 4 1 51 274.388 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-chloro-2-phenyl-ethanone (2S)-1-[(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) 2.40 9.7 -38.95 1 3 1 25 293.818 2 ↓
Hi High (pH 8-9.5) 2.40 7.28 -9.2 0 3 0 24 292.81 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-chloro-2-phenyl-ethanone (2R)-1-[(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) 2.40 9.71 -40.91 1 3 1 25 293.818 2 ↓
Hi High (pH 8-9.5) 2.40 7.3 -8.73 0 3 0 24 292.81 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.67 6.07 -40.58 3 4 1 51 274.388 2 ↓
Mid Mid (pH 6-8) -0.67 6.4 -102.51 4 4 2 52 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-2-phenyl-ethanone (2R)-1-[(9aS)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.67 6.55 -36.73 3 4 1 51 274.388 2 ↓
Mid Mid (pH 6-8) -0.67 6.89 -99.95 4 4 2 52 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.67 5.99 -38.47 3 4 1 51 274.388 2 ↓
Mid Mid (pH 6-8) -0.67 6.33 -100.97 4 4 2 52 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 6.72 -37.04 3 4 1 51 288.415 2 ↓
Hi High (pH 8-9.5) 1.65 4.21 -7.85 2 4 0 50 287.407 2 ↓
Mid Mid (pH 6-8) 1.65 6.98 -98.28 4 4 2 52 289.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 7.28 -39.96 3 4 1 51 288.415 2 ↓
Hi High (pH 8-9.5) 1.65 4.9 -8.32 2 4 0 50 287.407 2 ↓
Mid Mid (pH 6-8) 1.65 7.45 -111.06 4 4 2 52 289.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxo-2-phenyl-propanenitr (2S)-3-[(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) 2.07 9.38 -42.16 1 4 1 49 284.383 2 ↓
Hi High (pH 8-9.5) 2.07 6.99 -12.26 0 4 0 47 283.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-oxo-2-phenyl-propanenitr (2R)-3-[(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) 2.07 9.35 -45.87 1 4 1 49 284.383 2 ↓
Hi High (pH 8-9.5) 2.07 6.97 -9.24 0 4 0 47 283.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]et 1-[(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) 2.61 8.87 -43.58 1 4 1 34 325.379 4 ↓

Analogs

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Popular Name: 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]et 1-[(9aS)-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) 2.61 8.54 -43.88 1 4 1 34 325.379 4 ↓

Parameters Provided:

ring.id = 311650
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 = 311650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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