UCSF
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Analogs

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Popular Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrazol-3-amine 2-[(6-chloro-3,4-dihydro-2H-1,5-…

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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) 2.17 5.45 -10.32 2 5 0 62 279.727 2 ↓
Mid Mid (pH 6-8) 2.17 5.61 -37 3 5 1 64 280.735 2 ↓

Analogs

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Popular Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-pyrazol-3-amine 2-[(6-chloro-3,4-dihydro-2H-1,5-…

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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) 2.55 6.15 -10.29 2 5 0 62 293.754 2 ↓
Mid Mid (pH 6-8) 2.55 6.32 -36.39 3 5 1 64 294.762 2 ↓

Analogs

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Popular Name: 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrazol-3-amine 2-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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) 2.30 5.56 -10.17 2 5 0 62 324.178 2 ↓
Mid Mid (pH 6-8) 2.30 5.73 -36.74 3 5 1 64 325.186 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-pyrazol-3-amine 2-[(6-bromo-3,4-dihydro-2H-1,5-b…

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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) 2.68 6.26 -10.13 2 5 0 62 338.205 2 ↓
Mid Mid (pH 6-8) 2.68 6.44 -36.12 3 5 1 64 339.213 2 ↓

Parameters Provided:

ring.id = 565793
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 = 565793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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