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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3,4-thiadiazole-2-thiol 5-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 1.82 7.08 -63.04 1 4 0 33 256.4 1 ↓
Mid Mid (pH 6-8) 1.82 5.49 -43.86 0 4 -1 32 255.392 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3,4-thiadiazole-2-thiol 5-[(9aS)-1,3,4,5,7,8,9,9a-octahy…

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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) 1.82 7.05 -62.56 1 4 0 33 256.4 1 ↓
Mid Mid (pH 6-8) 1.82 5.36 -43.89 0 4 -1 32 255.392 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3,4-thiadiazol-2-yl]sulfa 2-[[5-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 1.27 8.43 -70.48 1 6 0 74 314.436 4 ↓
Mid Mid (pH 6-8) 1.27 6.83 -46.29 0 6 -1 72 313.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3,4-thiadiazol-2-yl]sulfa 2-[[5-[(9aS)-1,3,4,5,7,8,9,9a-oc…

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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) 1.27 8.39 -70.04 1 6 0 74 314.436 4 ↓
Mid Mid (pH 6-8) 1.27 6.71 -46.37 0 6 -1 72 313.428 4 ↓

Parameters Provided:

ring.id = 313476
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 = 313476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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