UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-(3-propylisoxazolo[5,4-b]pyridin-5-yl)methanone [4-[(2R)-2-hydroxypropyl]piperaz…

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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) 0.70 0.72 -12.68 1 7 0 83 332.404 5 ↓
Lo Low (pH 4.5-6) 0.70 2.96 -54.1 2 7 1 84 333.412 5 ↓

Analogs

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Popular Name: [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-(3-propylisoxazolo[5,4-b]pyridin-5-yl)methanone [4-[(2S)-2-hydroxypropyl]piperaz…

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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) 0.70 0.68 -12.82 1 7 0 83 332.404 5 ↓
Lo Low (pH 4.5-6) 0.70 2.92 -54.45 2 7 1 84 333.412 5 ↓

Analogs

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Popular Name: [4-[(2R)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-(3-methylisoxazolo[5,4-b]pyridin-5-yl)methanone [4-[(2R)-3-ethoxy-2-hydroxy-prop…

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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) -0.39 -0.53 -17.24 1 8 0 92 348.403 6 ↓
Lo Low (pH 4.5-6) -0.39 1.69 -62.56 2 8 1 93 349.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-(3-methylisoxazolo[5,4-b]pyridin-5-yl)methanone [4-[(2S)-3-ethoxy-2-hydroxy-prop…

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) -0.39 -0.54 -15.68 1 8 0 92 348.403 6 ↓
Lo Low (pH 4.5-6) -0.39 1.66 -60.6 2 8 1 93 349.411 6 ↓

Parameters Provided:

ring.id = 487202
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 = 487202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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