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Analogs

16756941
16756941

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Popular Name: 2-amino-N-[(4-methoxyphenyl)methyl]-1-(3-morpholinopropyl)pyrrolo[5,4-b]quinoxaline-3-carboxamide 2-amino-N-[(4-methoxyphenyl)meth…

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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) 2.65 5.99 -20.75 3 9 0 108 474.565 8 ↓
Mid Mid (pH 6-8) 2.65 6.38 -33.19 4 9 1 109 475.573 8 ↓
Lo Low (pH 4.5-6) 2.65 8.66 -91.75 5 9 2 110 476.581 8 ↓

Analogs

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Popular Name: 2-amino-N-[(4-fluorophenyl)methyl]-1-(3-morpholinopropyl)pyrrolo[4,5-b]quinoxaline-3-carboxamide 2-amino-N-[(4-fluorophenyl)methy…

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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) 2.76 6.76 -19.77 3 8 0 98 462.529 7 ↓
Mid Mid (pH 6-8) 2.76 7.15 -33.82 4 8 1 100 463.537 7 ↓
Lo Low (pH 4.5-6) 2.76 9.42 -92.49 5 8 2 101 464.545 7 ↓

Parameters Provided:

ring.id = 71405
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 = 71405 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=71405&filter.purchasability=annotated

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