UCSF
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Analogs

21064028
21064028
21064036
21064036

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Popular Name: (3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone (3,6-dimethylisoxazolo[5,4-b]pyr…

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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) 0.46 1.34 -11.56 1 7 0 83 332.404 3 ↓
Lo Low (pH 4.5-6) 0.46 3.1 -57.5 2 7 1 84 333.412 3 ↓

Analogs

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Popular Name: [4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-(6-methyl-3-propyl-isoxazolo[5,4-b]pyridin-4-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) 1.08 1.22 -12.2 1 7 0 83 346.431 5 ↓
Lo Low (pH 4.5-6) 1.08 3.49 -54.36 2 7 1 84 347.439 5 ↓

Analogs

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Popular Name: [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-(6-methyl-3-propyl-isoxazolo[5,4-b]pyridin-4-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) 1.08 1.32 -12.7 1 7 0 83 346.431 5 ↓
Lo Low (pH 4.5-6) 1.08 3.59 -55.51 2 7 1 84 347.439 5 ↓

Analogs

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Popular Name: [4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-(3-isopropyl-6-methyl-isoxazolo[5,4-b]pyridin-4-yl)methanon [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) 1.06 1.17 -12.64 1 7 0 83 346.431 4 ↓
Lo Low (pH 4.5-6) 1.06 3.36 -54.74 2 7 1 84 347.439 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-(3-isopropyl-6-methyl-isoxazolo[5,4-b]pyridin-4-yl)methanon [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) 1.06 1.14 -12.9 1 7 0 83 346.431 4 ↓
Lo Low (pH 4.5-6) 1.06 3.37 -55.12 2 7 1 84 347.439 4 ↓

Parameters Provided:

ring.id = 464746
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 = 464746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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