UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-piperazin-1-yl-propan-1-one 3-[(4aR,7aR)-3,4a,5,6,7,7a-hexah…

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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) -0.01 2.24 -51 2 5 1 49 268.381 3 ↓
Mid Mid (pH 6-8) -0.01 0.94 -8.78 1 5 0 45 267.373 3 ↓
Mid Mid (pH 6-8) -0.01 4.47 -101.17 3 5 2 51 269.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-piperazin-1-yl-propan-1-one 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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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) -0.01 2.41 -50.45 2 5 1 49 268.381 3 ↓
Mid Mid (pH 6-8) -0.01 4.43 -101.83 3 5 2 51 269.389 3 ↓
Mid Mid (pH 6-8) -0.01 1.12 -8.31 1 5 0 45 267.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-piperazin-1-yl-propan-1-one 3-[(4aR,7aS)-3,4a,5,6,7,7a-hexah…

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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) -0.01 2.39 -50.35 2 5 1 49 268.381 3 ↓
Mid Mid (pH 6-8) -0.01 1.1 -8.33 1 5 0 45 267.373 3 ↓
Mid Mid (pH 6-8) -0.01 4.45 -102.2 3 5 2 51 269.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-1-piperazin-1-yl-propan-1-one 3-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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) -0.01 2.2 -50.79 2 5 1 49 268.381 3 ↓
Mid Mid (pH 6-8) -0.01 0.91 -8.77 1 5 0 45 267.373 3 ↓
Mid Mid (pH 6-8) -0.01 4.47 -101.08 3 5 2 51 269.389 3 ↓

Parameters Provided:

ring.id = 39046
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 = 39046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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