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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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]-4-ethyl-1,2,4-triazole-3-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) 0.80 10.48 -50.76 2 5 1 41 268.41 2 ↓
Mid Mid (pH 6-8) 0.80 8.92 -10.39 1 5 0 40 267.402 2 ↓

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]-4-propyl-1,2,4-triazole-3-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) 1.30 11.22 -51.23 2 5 1 41 282.437 3 ↓
Hi High (pH 8-9.5) 2.03 9.62 -49.7 0 5 -1 37 280.421 3 ↓
Mid Mid (pH 6-8) 2.03 11.19 -70.57 1 5 0 38 281.429 3 ↓

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]-4-methyl-1,2,4-triazole-3-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) 0.42 9.66 -50.36 2 5 1 41 254.383 1 ↓
Mid Mid (pH 6-8) 0.42 8.12 -10.63 1 5 0 40 253.375 1 ↓

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]-4-isopropyl-1,2,4-triazole-3-th 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) 1.16 10.66 -47.59 2 5 1 41 282.437 2 ↓
Mid Mid (pH 6-8) 1.16 9.08 -9.54 1 5 0 40 281.429 2 ↓

Parameters Provided:

ring.id = 313395
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 = 313395 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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