UCSF
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Analogs

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Popular Name: (4aR)-3-[2-(4-piperidyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin- (4aR)-3-[2-(4-piperidyl)ethyl]-8…

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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) 2.44 7.43 -105.07 4 5 2 53 384.446 4 ↓
Mid Mid (pH 6-8) 2.44 5.15 -43.72 3 5 1 52 383.438 4 ↓

Analogs

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Popular Name: (4aS)-3-[2-(4-piperidyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin- (4aS)-3-[2-(4-piperidyl)ethyl]-8…

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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) 2.44 7.42 -105.33 4 5 2 53 384.446 4 ↓
Mid Mid (pH 6-8) 2.44 5.16 -44.27 3 5 1 52 383.438 4 ↓

Analogs

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Popular Name: (4aR)-8-fluoro-3-[2-(4-piperidyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-8-fluoro-3-[2-(4-piperidyl…

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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) 1.71 4.21 -43.27 3 5 1 52 333.431 3 ↓
Mid Mid (pH 6-8) 1.71 6.49 -103.33 4 5 2 53 334.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.71 4.2 -43.89 3 5 1 52 333.431 3 ↓
Mid Mid (pH 6-8) 1.71 6.49 -103.65 4 5 2 53 334.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[2-(4-piperidyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[2-(4-piperidyl)ethyl]-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) 1.57 4.14 -42.64 3 5 1 52 315.441 3 ↓
Mid Mid (pH 6-8) 1.57 6.41 -98.91 4 5 2 53 316.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(4-piperidyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[2-(4-piperidyl)ethyl]-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) 1.57 4.14 -43.19 3 5 1 52 315.441 3 ↓
Mid Mid (pH 6-8) 1.57 6.42 -99.25 4 5 2 53 316.449 3 ↓

Parameters Provided:

ring.id = 197585
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 = 197585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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