UCSF
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Analogs

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Popular Name: 4-[(7S)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-isothiazolo[4,5-b]pyridin-7-yl]benzoic 4-[(7S)-3-(4-fluorophenyl)-5-oxo…

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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) 4.04 6.75 -53.6 1 5 -1 86 367.381 3 ↓
Ref Reference (pH 7) 3.85 9.04 -56.44 1 5 -1 82 367.381 3 ↓

Analogs

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Popular Name: 4-[(7R)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-isothiazolo[4,5-b]pyridin-7-yl]benzoic 4-[(7R)-3-(4-fluorophenyl)-5-oxo…

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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) 4.04 6.74 -50.97 1 5 -1 86 367.381 3 ↓
Ref Reference (pH 7) 3.85 9.06 -50.65 1 5 -1 82 367.381 3 ↓

Analogs

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Popular Name: (7S)-7-(2,3-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-isothiazolo[4,5-b]pyridin-5-one (7S)-7-(2,3-dimethoxyphenyl)-3-(…

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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) 3.95 5.54 -8.64 1 5 0 64 384.432 4 ↓
Ref Reference (pH 7) 3.76 7.81 -9.45 1 5 0 60 384.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2,3-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-isothiazolo[4,5-b]pyridin-5-one (7R)-7-(2,3-dimethoxyphenyl)-3-(…

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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) 3.95 5.52 -9.41 1 5 0 64 384.432 4 ↓
Ref Reference (pH 7) 3.76 7.85 -9.66 1 5 0 60 384.432 4 ↓

Parameters Provided:

ring.id = 585348
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 = 585348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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