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Analogs

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

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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) 2.21 8.42 -48.03 2 5 1 50 337.447 5 ↓
Mid Mid (pH 6-8) 2.21 6.16 -9.75 1 5 0 48 336.439 5 ↓
Lo Low (pH 4.5-6) 2.21 8.88 -90.7 3 5 2 51 338.455 5 ↓

Analogs

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

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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) 2.21 8.43 -48.06 2 5 1 50 337.447 5 ↓
Mid Mid (pH 6-8) 2.21 6.16 -9.76 1 5 0 48 336.439 5 ↓
Lo Low (pH 4.5-6) 2.21 8.89 -90.67 3 5 2 51 338.455 5 ↓

Analogs

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Popular Name: (4aR)-8-fluoro-3-[4-(4-pyridyl)butyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-8-fluoro-3-[4-(4-pyridyl)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) 2.35 8.5 -51.89 2 5 1 50 355.437 5 ↓
Mid Mid (pH 6-8) 2.35 6.23 -9.84 1 5 0 48 354.429 5 ↓
Lo Low (pH 4.5-6) 2.35 8.96 -94.99 3 5 2 51 356.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-8-fluoro-3-[4-(4-pyridyl)butyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8-fluoro-3-[4-(4-pyridyl)b…

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Activity (Go SEA)

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) 2.35 8.5 -51.89 2 5 1 50 355.437 5 ↓
Mid Mid (pH 6-8) 2.35 6.22 -9.86 1 5 0 48 354.429 5 ↓
Lo Low (pH 4.5-6) 2.35 8.96 -95.01 3 5 2 51 356.445 5 ↓

Parameters Provided:

ring.id = 197580
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 = 197580 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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