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Analogs

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Popular Name: (4aR)-3-[5-(4-pyridyl)pentyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[5-(4-pyridyl)pentyl]-2,…

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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) 2.72 9.2 -46.02 2 5 1 50 351.474 6 ↓
Mid Mid (pH 6-8) 2.72 6.94 -9.33 1 5 0 48 350.466 6 ↓
Lo Low (pH 4.5-6) 2.72 9.66 -87.57 3 5 2 51 352.482 6 ↓

Analogs

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Popular Name: (4aS)-3-[5-(4-pyridyl)pentyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[5-(4-pyridyl)pentyl]-2,…

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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) 2.72 9.21 -46.04 2 5 1 50 351.474 6 ↓
Mid Mid (pH 6-8) 2.72 6.94 -9.34 1 5 0 48 350.466 6 ↓
Lo Low (pH 4.5-6) 2.72 9.67 -87.58 3 5 2 51 352.482 6 ↓

Parameters Provided:

ring.id = 197581
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 = 197581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197581&filter.purchasability=annotated

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