UCSF
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Analogs

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Popular Name: 1-(2-fluoroethyl)-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazo 1-(2-fluoroethyl)-8-[5-piperazin…

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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) 2.10 7.29 -55.57 5 10 1 128 521.499 8 ↓
Hi High (pH 8-9.5) 2.10 6 -11.08 4 10 0 123 520.491 8 ↓

Analogs

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Popular Name: 1-ethyl-8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-car 1-ethyl-8-[5-piperazin-1-yl-2-(t…

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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) 2.18 7.06 -55.41 5 10 1 128 503.509 7 ↓
Hi High (pH 8-9.5) 2.18 5.8 -11.26 4 10 0 123 502.501 7 ↓

Analogs

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Popular Name: 8-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxa 8-[5-piperazin-1-yl-2-(trifluoro…

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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) 1.74 4.72 -55.47 6 10 1 139 475.455 6 ↓

Parameters Provided:

ring.id = 365964
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 = 365964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=365964&filter.purchasability=annotated

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