UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-yl)-5-[(E)-4-methylpent-2-enyl]-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(1,3-benzodioxol-5-yl)-5-[(E)-…

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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) 3.15 2.32 -52.9 1 5 1 49 327.404 4 ↓

Analogs

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Popular Name: 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2-methoxy-2-methyl-propan-1 1-[3-(1,3-benzodioxol-5-yl)-6,7-…

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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) 2.11 5.45 -12.62 0 7 0 74 344.367 3 ↓

Analogs

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Popular Name: N-[2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2-oxo-ethyl]-2-methyl-pr N-[2-[3-(1,3-benzodioxol-5-yl)-6…

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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) 1.55 4.91 -15.48 1 8 0 94 371.393 4 ↓

Analogs

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Popular Name: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]acetamide 2-[3-(1,3-benzodioxol-5-yl)-6,7-…

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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) 0.73 3.05 -56.85 3 7 1 92 302.31 3 ↓
Mid Mid (pH 6-8) 0.73 0.83 -16.52 2 7 0 91 301.302 3 ↓

Analogs

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Popular Name: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propane-1,3-diol 2-[3-(1,3-benzodioxol-5-yl)-6,7-…

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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) 0.72 2.39 -50.43 3 7 1 89 319.337 4 ↓
Hi High (pH 8-9.5) 0.72 0.15 -14.24 2 7 0 88 318.329 4 ↓

Parameters Provided:

ring.id = 58491
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 = 58491 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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