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Analogs

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Popular Name: N-(2-dimethylaminoethyl)-5-(4-fluoro-3-methyl-benzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carb N-(2-dimethylaminoethyl)-5-(4-fl…

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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) 0.86 6.57 -46.43 2 7 1 72 374.44 5 ↓
Hi High (pH 8-9.5) 0.86 4.11 -13.71 1 7 0 70 373.432 5 ↓

Analogs

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Popular Name: 5-(5-chloro-2-hydroxy-benzoyl)-N-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxami 5-(5-chloro-2-hydroxy-benzoyl)-N…

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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) 0.80 -0.52 -16.46 3 8 0 108 364.789 4 ↓
Hi High (pH 8-9.5) 0.80 0.34 -52.52 2 8 -1 111 363.781 4 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-5-(3-hydroxy-4-methyl-benzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-car N-(2-dimethylaminoethyl)-5-(3-hy…

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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) 0.68 3.78 -48.62 3 8 1 92 372.449 5 ↓
Hi High (pH 8-9.5) 0.68 1.3 -15.7 2 8 0 91 371.441 5 ↓

Analogs

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Popular Name: 5-(2-cyanobenzoyl)-N-(2-dimethylaminoethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide 5-(2-cyanobenzoyl)-N-(2-dimethyl…

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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) 0.02 6.17 -52.89 2 8 1 95 367.433 5 ↓
Hi High (pH 8-9.5) 0.02 3.69 -21.01 1 8 0 94 366.425 5 ↓

Parameters Provided:

ring.id = 400283
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 = 400283 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=400283&filter.purchasability=annotated

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