UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(4aR,5R)-4-cyano-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepin-3-y N-[(4aR,5R)-4-cyano-1-oxo-2-phen…

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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) 4.71 10.94 -35.85 2 8 1 101 472.569 3 ↓
Hi High (pH 8-9.5) 4.71 10.23 -55.92 0 8 -1 103 470.553 3 ↓
Mid Mid (pH 6-8) 4.71 9.48 -16.82 1 8 0 100 471.561 3 ↓

Analogs

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Popular Name: N-[(4aS,5R)-4-cyano-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepin-3-y N-[(4aS,5R)-4-cyano-1-oxo-2-phen…

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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) 4.71 10.84 -44.88 2 8 1 101 472.569 3 ↓
Hi High (pH 8-9.5) 4.71 11.92 -51.4 0 8 -1 103 470.553 3 ↓
Mid Mid (pH 6-8) 4.71 10.92 -12.66 1 8 0 100 471.561 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aR,5S)-4-cyano-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepin-3-y N-[(4aR,5S)-4-cyano-1-oxo-2-phen…

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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) 4.71 10.87 -43.54 2 8 1 101 472.569 3 ↓
Hi High (pH 8-9.5) 4.71 11.51 -64.1 0 8 -1 103 470.553 3 ↓
Mid Mid (pH 6-8) 4.71 10.97 -20.44 1 8 0 100 471.561 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,5S)-4-cyano-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepin-3-y N-[(4aS,5S)-4-cyano-1-oxo-2-phen…

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) 4.71 10.46 -46.9 2 8 1 101 472.569 3 ↓
Hi High (pH 8-9.5) 4.71 10.7 -56.34 0 8 -1 103 470.553 3 ↓
Mid Mid (pH 6-8) 4.71 9.7 -15.33 1 8 0 100 471.561 3 ↓

Parameters Provided:

ring.id = 40066
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 = 40066 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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