UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[(2R,4aR,8aS)-2-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2R,4aR,8aS)-2-[2-(3,4-dim…

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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) 2.66 5.6 -27.23 4 9 0 125 483.613 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,4aR,8aS)-2-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2S,4aR,8aS)-2-[2-(3,4-dim…

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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) 2.66 4.66 -24.73 4 9 0 125 483.613 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,4aS,8aS)-2-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2R,4aS,8aS)-2-[2-(3,4-dim…

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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) 2.66 3.86 -21.8 4 9 0 125 483.613 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,4aS,8aS)-2-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2S,4aS,8aS)-2-[2-(3,4-dim…

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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) 2.66 4.39 -31.21 4 9 0 125 483.613 6 ↓

Analogs

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Popular Name: 1-[2-[(2R,4aR,8aS)-2-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2R,4aR,8aS)-2-[2-(3,5-dic…

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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) 3.12 5.4 -24.41 4 9 0 125 524.449 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,4aR,8aS)-2-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2S,4aR,8aS)-2-[2-(3,5-dic…

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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) 3.12 4.46 -23.18 4 9 0 125 524.449 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,4aS,8aS)-2-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2R,4aS,8aS)-2-[2-(3,5-dic…

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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) 3.12 3.89 -20.79 4 9 0 125 524.449 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,4aS,8aS)-2-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2S,4aS,8aS)-2-[2-(3,5-dic…

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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) 3.12 4.19 -29.7 4 9 0 125 524.449 6 ↓

Parameters Provided:

ring.id = 137976
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 = 137976 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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