UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4aR,7aR)-6,6-dioxo-4-phenyl-1-propyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (4aR,7aR)-6,6-dioxo-4-phenyl-1-p…

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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) 1.37 2.75 -15.03 0 5 0 58 308.403 3 ↓

Analogs

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Popular Name: (4aR,7aR)-1-isobutyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (4aR,7aR)-1-isobutyl-6,6-dioxo-4…

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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 3.7 -14.92 0 5 0 58 322.43 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aR)-1-isobutyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (4aS,7aR)-1-isobutyl-6,6-dioxo-4…

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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 3.63 -17.24 0 5 0 58 322.43 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,7aR)-1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (4aR,7aR)-1-butyl-6,6-dioxo-4-ph…

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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) 1.93 3.53 -15.06 0 5 0 58 322.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,7aR)-1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (4aS,7aR)-1-butyl-6,6-dioxo-4-ph…

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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) 1.93 3.39 -17.34 0 5 0 58 322.43 4 ↓

Parameters Provided:

ring.id = 64808
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 = 64808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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