UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic 2-[3-(3-fluorophenyl)-6,7-dihydr…

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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) 2.57 10.47 -47.63 1 6 0 84 339.326 3 ↓
Mid Mid (pH 6-8) 2.57 10.01 -50.36 0 6 -1 82 338.318 3 ↓

Analogs

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Popular Name: 2-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile 2-[3-(3-fluorophenyl)-6,7-dihydr…

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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) 2.75 9.52 -11.78 0 5 0 66 320.327 2 ↓

Analogs

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Popular Name: 2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide 2-[3-[4-(trifluoromethyl)phenyl]…

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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) 2.57 6.79 -13.76 2 6 0 85 388.349 4 ↓
Lo Low (pH 4.5-6) 2.57 7.16 -50.47 3 6 1 87 389.357 4 ↓

Analogs

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Popular Name: 2-[3-(4-chlorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile 2-[3-(4-chlorophenyl)-6,7-dihydr…

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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) 3.29 9.95 -11.26 0 5 0 66 336.782 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic 2-[3-[4-(trifluoromethyl)phenyl]…

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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) 3.32 11.42 -48.86 1 6 0 84 389.333 4 ↓
Mid Mid (pH 6-8) 3.32 10.96 -47.21 0 6 -1 82 388.325 4 ↓

Parameters Provided:

ring.id = 523516
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 = 523516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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