UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11821427
11821427

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Popular Name: 5-[(1S)-1-methyl-2-(3-pyridyl)ethyl]-3-phenyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 5-[(1S)-1-methyl-2-(3-pyridyl)et…

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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) 3.00 2.28 -52.41 1 4 1 43 320.416 4 ↓
Lo Low (pH 4.5-6) 3.00 2.39 -111.27 2 4 2 45 321.424 4 ↓

Analogs

11821426
11821426

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Popular Name: 5-[(1R)-1-methyl-2-(3-pyridyl)ethyl]-3-phenyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 5-[(1R)-1-methyl-2-(3-pyridyl)et…

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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) 3.00 2.11 -53.15 1 4 1 43 320.416 4 ↓
Lo Low (pH 4.5-6) 3.00 2.23 -109.85 2 4 2 45 321.424 4 ↓

Analogs

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Popular Name: 3-(3-methoxyphenyl)-5-[(1S)-1-methyl-2-(3-pyridyl)ethyl]-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(3-methoxyphenyl)-5-[(1S)-1-me…

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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) 3.04 9.65 -51.94 1 5 1 53 350.442 5 ↓
Mid Mid (pH 6-8) 3.04 7.52 -13.01 0 5 0 51 349.434 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methoxyphenyl)-5-[(1R)-1-methyl-2-(3-pyridyl)ethyl]-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(3-methoxyphenyl)-5-[(1R)-1-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.04 9.69 -46.37 1 5 1 53 350.442 5 ↓
Mid Mid (pH 6-8) 3.04 7.92 -14.41 0 5 0 51 349.434 5 ↓

Parameters Provided:

ring.id = 54105
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 = 54105 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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