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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'-[(4aR,5R)-4-cyano-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepin-3- N'-[(4aR,5R)-4-cyano-1-oxo-2-phe…

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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) 3.81 14.72 -37.82 2 8 1 85 485.612 6 ↓
Hi High (pH 8-9.5) 3.81 14.08 -42.02 0 8 -1 86 483.596 6 ↓
Mid Mid (pH 6-8) 3.81 14.27 -37.82 1 8 0 87 484.604 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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- N'-[(4aS,5R)-4-cyano-1-oxo-2-phe…

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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) 3.81 13.59 -34.24 2 8 1 85 485.612 6 ↓
Hi High (pH 8-9.5) 3.81 13.38 -43.2 0 8 -1 86 483.596 6 ↓
Mid Mid (pH 6-8) 3.81 13.05 -36.23 1 8 0 87 484.604 6 ↓

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- N'-[(4aR,5S)-4-cyano-1-oxo-2-phe…

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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) 3.81 13.7 -36.13 2 8 1 85 485.612 6 ↓
Hi High (pH 8-9.5) 3.81 13.47 -42.87 0 8 -1 86 483.596 6 ↓
Mid Mid (pH 6-8) 3.81 13.27 -35.96 1 8 0 87 484.604 6 ↓

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- N'-[(4aS,5S)-4-cyano-1-oxo-2-phe…

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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) 3.81 14.68 -36.86 2 8 1 85 485.612 6 ↓
Hi High (pH 8-9.5) 3.81 14.06 -42.3 0 8 -1 86 483.596 6 ↓
Mid Mid (pH 6-8) 3.81 14.22 -38.37 1 8 0 87 484.604 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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- N'-[(4aR,5R)-4-cyano-1-oxo-2-phe…

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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) 3.72 15.83 -36.44 1 10 0 124 499.575 6 ↓
Mid Mid (pH 6-8) 3.72 15.48 -33.84 0 10 -1 123 498.567 6 ↓
Lo Low (pH 4.5-6) 3.72 16.27 -45.58 2 10 1 122 500.583 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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- N'-[(4aS,5R)-4-cyano-1-oxo-2-phe…

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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) 3.72 14.39 -33.89 1 10 0 124 499.575 6 ↓
Mid Mid (pH 6-8) 3.72 14.76 -35.15 0 10 -1 123 498.567 6 ↓
Lo Low (pH 4.5-6) 3.72 14.93 -42.48 2 10 1 122 500.583 6 ↓

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- N'-[(4aR,5S)-4-cyano-1-oxo-2-phe…

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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) 3.72 14.82 -34.5 1 10 0 124 499.575 6 ↓
Mid Mid (pH 6-8) 3.72 14.84 -34.43 0 10 -1 123 498.567 6 ↓
Lo Low (pH 4.5-6) 3.72 15.27 -44.2 2 10 1 122 500.583 6 ↓

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- N'-[(4aS,5S)-4-cyano-1-oxo-2-phe…

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) 3.72 15.62 -36.4 1 10 0 124 499.575 6 ↓
Mid Mid (pH 6-8) 3.72 15.52 -34.28 0 10 -1 123 498.567 6 ↓
Lo Low (pH 4.5-6) 3.72 16.03 -44.46 2 10 1 122 500.583 6 ↓

Parameters Provided:

ring.id = 40325
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 = 40325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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