UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.48 4.71 -100.04 3 4 2 41 239.363 1 ↓
Mid Mid (pH 6-8) 0.48 2.57 -45.76 2 4 1 40 238.355 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.48 4.8 -90.85 3 4 2 41 239.363 1 ↓
Mid Mid (pH 6-8) 0.48 2.67 -41.52 2 4 1 40 238.355 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.81 5.28 -103.63 3 4 2 41 253.39 2 ↓
Mid Mid (pH 6-8) 0.81 3.18 -47.35 2 4 1 40 252.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.81 5.27 -99.21 3 4 2 41 253.39 2 ↓
Mid Mid (pH 6-8) 0.81 3.13 -45.47 2 4 1 40 252.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.37 6.06 -104.27 3 4 2 41 267.417 3 ↓
Mid Mid (pH 6-8) 1.37 3.95 -47.65 2 4 1 40 266.409 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.37 6.05 -99.94 3 4 2 41 267.417 3 ↓
Mid Mid (pH 6-8) 1.37 3.91 -45.72 2 4 1 40 266.409 3 ↓

Parameters Provided:

ring.id = 302418
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 = 302418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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