UCSF
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Analogs

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Popular Name: (3aR)-2-[2-(2-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-[2-(2-methylimidazol-1-y…

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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) 1.61 6.65 -24.95 2 6 0 76 307.357 2 ↓
Mid Mid (pH 6-8) 1.61 7.12 -33.16 3 6 1 77 308.365 2 ↓
Lo Low (pH 4.5-6) 1.61 7.32 -80.39 4 6 2 78 309.373 2 ↓

Analogs

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Popular Name: (3aS)-2-(2-imidazol-1-ylphenyl)-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-(2-imidazol-1-ylphenyl)-…

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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) 2.41 7.77 -23.24 2 6 0 76 321.384 2 ↓
Lo Low (pH 4.5-6) 2.41 8.91 -30.28 3 6 1 77 322.392 2 ↓
Lo Low (pH 4.5-6) 2.41 8.67 -82.52 4 6 2 78 323.4 2 ↓

Parameters Provided:

ring.id = 400404
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 = 400404 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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