UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1,2-dihydro-1,2,4-triazol-3 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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) 0.27 -0.83 -44.02 1 7 -1 94 251.266 1 ↓
Lo Low (pH 4.5-6) -0.19 0.97 -9.72 2 7 0 91 252.274 1 ↓
Lo Low (pH 4.5-6) 0.27 -0.64 -19.95 2 7 0 95 252.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1,2-dihydro-1,2,4-triazol-3 5-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-o…

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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) 0.27 -0.58 -44.58 1 7 -1 94 251.266 1 ↓
Lo Low (pH 4.5-6) -0.19 1.19 -10.08 2 7 0 91 252.274 1 ↓
Lo Low (pH 4.5-6) 0.27 -0.4 -19.94 2 7 0 95 252.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1,2-dihydro-1,2,4-triazol-3 5-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-o…

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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) 0.27 -0.59 -44.39 1 7 -1 94 251.266 1 ↓
Lo Low (pH 4.5-6) -0.19 1.2 -9.95 2 7 0 91 252.274 1 ↓
Lo Low (pH 4.5-6) 0.27 -0.39 -19.98 2 7 0 95 252.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1,2-dihydro-1,2,4-triazol-3 5-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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) 0.27 -0.82 -44.21 1 7 -1 94 251.266 1 ↓
Lo Low (pH 4.5-6) -0.19 0.95 -9.88 2 7 0 91 252.274 1 ↓
Lo Low (pH 4.5-6) 0.27 -0.64 -20 2 7 0 95 252.274 1 ↓

Parameters Provided:

ring.id = 553724
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 = 553724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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