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-ethyl-3-piperidyl]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) 1.24 6.48 -108.62 3 4 2 41 281.444 2 ↓
Mid Mid (pH 6-8) 1.24 4.22 -43.95 2 4 1 40 280.436 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-ethyl-3-piperidyl]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) 1.24 6.47 -101.94 3 4 2 41 281.444 2 ↓
Mid Mid (pH 6-8) 1.24 4.22 -44.1 2 4 1 40 280.436 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-methyl-3-piperidyl]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) 0.90 6.03 -104.44 3 4 2 41 267.417 1 ↓
Mid Mid (pH 6-8) 0.90 3.79 -42.28 2 4 1 40 266.409 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-methyl-3-piperidyl]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) 0.90 6.22 -84.82 3 4 2 41 267.417 1 ↓
Mid Mid (pH 6-8) 0.90 3.72 -44.08 2 4 1 40 266.409 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-propyl-3-piperidyl]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) 1.80 7.24 -109.39 3 4 2 41 295.471 3 ↓
Mid Mid (pH 6-8) 1.80 4.99 -44.23 2 4 1 40 294.463 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-propyl-3-piperidyl]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) 1.80 7.23 -102.72 3 4 2 41 295.471 3 ↓
Mid Mid (pH 6-8) 1.80 4.97 -44.27 2 4 1 40 294.463 3 ↓

Parameters Provided:

ring.id = 292325
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 = 292325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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