UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3,5-dimethoxyphenyl)-1-(3,7-dimethyl-3,7,10-triazaspiro[5.5]undecan-10-yl)ethanone 2-(3,5-dimethoxyphenyl)-1-(3,7-d…

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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) 1.89 6.16 -39.28 1 6 1 46 362.494 4 ↓
Lo Low (pH 4.5-6) 1.89 8.38 -108.18 2 6 2 48 363.502 4 ↓

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Popular Name: (2S)-2-(dimethylamino)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(m-tolyl)ethanone (2S)-2-(dimethylamino)-1-(1,9-di…

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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) 2.08 8.13 -38.46 1 5 1 31 359.538 3 ↓
Lo Low (pH 4.5-6) 2.08 11.4 -171.34 3 5 3 34 361.554 3 ↓
Lo Low (pH 4.5-6) 2.08 9.31 -107.46 2 5 2 32 360.546 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(dimethylamino)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-2-(m-tolyl)ethanone (2R)-2-(dimethylamino)-1-(1,9-di…

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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) 2.08 7.02 -35.05 1 5 1 31 359.538 3 ↓
Lo Low (pH 4.5-6) 2.08 11.45 -170.05 3 5 3 34 361.554 3 ↓
Lo Low (pH 4.5-6) 2.08 9.25 -103.58 2 5 2 32 360.546 3 ↓

Parameters Provided:

ring.id = 521356
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 = 521356 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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