UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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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) 0.98 5.32 -102.54 3 4 2 41 253.39 1 ↓
Mid Mid (pH 6-8) 0.98 3.05 -46.24 2 4 1 40 252.382 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-methylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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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) 0.98 5.4 -92.68 3 4 2 41 253.39 1 ↓
Mid Mid (pH 6-8) 0.98 3.17 -41.92 2 4 1 40 252.382 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-ethylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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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) 1.32 5.89 -106.18 3 4 2 41 267.417 2 ↓
Mid Mid (pH 6-8) 1.32 3.62 -47.76 2 4 1 40 266.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-ethylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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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) 1.32 5.86 -100.14 3 4 2 41 267.417 2 ↓
Mid Mid (pH 6-8) 1.32 3.6 -46.13 2 4 1 40 266.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3S)-3-propylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

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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) 1.88 6.66 -106.89 3 4 2 41 281.444 3 ↓
Mid Mid (pH 6-8) 1.88 4.42 -48.08 2 4 1 40 280.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(3R)-3-propylpyrrolidin-3-yl]methanone [(9aR)-1,3,4,6,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

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) 1.88 6.63 -100.95 3 4 2 41 281.444 3 ↓
Mid Mid (pH 6-8) 1.88 4.37 -46.39 2 4 1 40 280.436 3 ↓

Parameters Provided:

ring.id = 302419
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 = 302419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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