UCSF
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Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-3-m…

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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) 2.28 0.94 -10.14 1 8 0 91 378.436 5 ↓
Mid Mid (pH 6-8) 2.28 1.13 -34.34 2 8 1 92 379.444 5 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1,3…

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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) 3.30 2.87 -10.17 0 8 0 80 392.463 5 ↓
Mid Mid (pH 6-8) 3.30 3.06 -33.34 1 8 1 81 393.471 5 ↓

Analogs

12231629
12231629

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-isobutyl-3-methyl-7-(3-phenylpropyl)purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1-i…

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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) 4.42 3.3 -9.64 0 8 0 80 434.544 7 ↓
Mid Mid (pH 6-8) 4.42 3.49 -32.35 1 8 1 81 435.552 7 ↓

Analogs

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-1-yl)-…

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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) 2.03 12.16 -17.73 2 10 0 123 435.488 7 ↓
Mid Mid (pH 6-8) 2.03 0.53 -38.22 3 10 1 124 436.496 7 ↓

Parameters Provided:

ring.id = 96937
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 = 96937 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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