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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]-4-(4-chlorophenyl)butane-1,4-di 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) 2.58 10.43 -37.92 1 4 1 42 335.855 4 ↓
Hi High (pH 8-9.5) 2.58 8.02 -7.64 0 4 0 41 334.847 4 ↓

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]-4-(4-chlorophenyl)butane-1,4-di 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) 2.58 10.96 -36.63 1 4 1 42 335.855 4 ↓
Hi High (pH 8-9.5) 2.58 9.11 -7.29 0 4 0 41 334.847 4 ↓

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]-4-(4-bromophenyl)butane-1,4-dio 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) 2.71 10.53 -37.83 1 4 1 42 380.306 4 ↓
Hi High (pH 8-9.5) 2.71 8.13 -7.55 0 4 0 41 379.298 4 ↓

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]-4-(4-bromophenyl)butane-1,4-dio 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) 2.71 11.06 -36.62 1 4 1 42 380.306 4 ↓
Hi High (pH 8-9.5) 2.71 9.21 -7.25 0 4 0 41 379.298 4 ↓

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]-4-(4-butylphenyl)butane-1,4-dio 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) 3.77 12.91 -37.24 1 4 1 42 357.518 7 ↓
Hi High (pH 8-9.5) 3.77 10.5 -8.03 0 4 0 41 356.51 7 ↓

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]-4-(4-butylphenyl)butane-1,4-dio 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) 3.77 13.44 -35.78 1 4 1 42 357.518 7 ↓
Hi High (pH 8-9.5) 3.77 11.59 -7.67 0 4 0 41 356.51 7 ↓

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]-4-(4-ethylphenyl)butane-1,4-dio 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) 2.82 11.35 -37.35 1 4 1 42 329.464 5 ↓
Hi High (pH 8-9.5) 2.82 8.95 -8.13 0 4 0 41 328.456 5 ↓

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]-4-(4-ethylphenyl)butane-1,4-dio 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) 2.82 11.88 -35.94 1 4 1 42 329.464 5 ↓
Hi High (pH 8-9.5) 2.82 10.03 -7.83 0 4 0 41 328.456 5 ↓

Parameters Provided:

ring.id = 425639
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 = 425639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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