UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(3-chloro-4-hydroxy-5-methoxy-phenyl)-3-methyl-1,3-diazaspiro[4.4]nonan-4-one (2R)-2-(3-chloro-4-hydroxy-5-met…

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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) 2.52 2.52 -9.4 2 5 0 62 310.781 2 ↓

Analogs

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Popular Name: (2S)-2-(3-chloro-4-hydroxy-5-methoxy-phenyl)-3-methyl-1,3-diazaspiro[4.4]nonan-4-one (2S)-2-(3-chloro-4-hydroxy-5-met…

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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) 2.52 2.61 -10 2 5 0 62 310.781 2 ↓

Analogs

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Popular Name: (2R)-2-(3-ethoxy-2-hydroxy-phenyl)-3-methyl-1,3-diazaspiro[4.4]nonan-4-one (2R)-2-(3-ethoxy-2-hydroxy-pheny…

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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) 2.27 3.05 -8.43 2 5 0 62 290.363 3 ↓
Lo Low (pH 4.5-6) 2.27 4.28 -40.38 3 5 1 66 291.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-ethoxy-2-hydroxy-phenyl)-3-methyl-1,3-diazaspiro[4.4]nonan-4-one (2S)-2-(3-ethoxy-2-hydroxy-pheny…

Find On: PubMed — Wikipedia — Google

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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) 2.27 3.23 -9.8 2 5 0 62 290.363 3 ↓
Lo Low (pH 4.5-6) 2.27 4.26 -43.59 3 5 1 66 291.371 3 ↓

Parameters Provided:

ring.id = 402469
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 = 402469 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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