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

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methyl-buty N-[(1S,2R)-1-[(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) 3.32 10.31 -38.24 2 5 1 54 392.951 5 ↓
Hi High (pH 8-9.5) 3.32 7.92 -6.67 1 5 0 53 391.943 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methyl-buty N-[(1S,2S)-1-[(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) 3.32 10.16 -38.04 2 5 1 54 392.951 5 ↓
Hi High (pH 8-9.5) 3.32 7.73 -6.78 1 5 0 53 391.943 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methyl-buty N-[(1R,2R)-1-[(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) 3.32 11.29 -40.41 2 5 1 54 392.951 5 ↓
Hi High (pH 8-9.5) 3.32 8.89 -7.88 1 5 0 53 391.943 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-methyl-buty N-[(1R,2S)-1-[(9aR)-1,3,4,5,7,8,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.32 10.35 -40.06 2 5 1 54 392.951 5 ↓
Hi High (pH 8-9.5) 3.32 7.94 -6.07 1 5 0 53 391.943 5 ↓

Parameters Provided:

ring.id = 433764
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 = 433764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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