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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-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-ethyl-1,2,4-triazole-3-thiol 5-[(4aS,8aS)-3,4,4a,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) 2.53 10.84 -10.12 1 4 0 37 266.414 2 ↓
Hi High (pH 8-9.5) 3.26 10.96 -45.65 0 4 -1 34 265.406 2 ↓
Mid Mid (pH 6-8) 3.26 10.87 -39.41 1 4 0 35 266.414 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-ethyl-1,2,4-triazole-3-thiol 5-[(4aR,8aS)-3,4,4a,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) 2.53 10.78 -9.83 1 4 0 37 266.414 2 ↓
Hi High (pH 8-9.5) 3.26 10.91 -45.19 0 4 -1 34 265.406 2 ↓
Mid Mid (pH 6-8) 3.26 11 -41.44 1 4 0 35 266.414 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-1,2,4-triazole-3-thiol 5-[(4aS,8aS)-3,4,4a,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) 2.15 10.21 -10.33 1 4 0 37 252.387 1 ↓
Mid Mid (pH 6-8) 2.88 9.72 -41.87 1 4 0 35 252.387 1 ↓
Mid Mid (pH 6-8) 2.88 10.09 -44.79 0 4 -1 34 251.379 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-1,2,4-triazole-3-thiol 5-[(4aR,8aS)-3,4,4a,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) 2.15 10.14 -10.34 1 4 0 37 252.387 1 ↓
Mid Mid (pH 6-8) 2.88 10.09 -41.04 1 4 0 35 252.387 1 ↓
Mid Mid (pH 6-8) 2.88 10.04 -44.4 0 4 -1 34 251.379 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(4aS,8aS)-3,4,4a,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) 2.89 11.01 -9.07 1 4 0 37 280.441 2 ↓
Hi High (pH 8-9.5) 3.62 11.32 -44.3 0 4 -1 34 279.433 2 ↓
Mid Mid (pH 6-8) 3.62 11.17 -37.35 1 4 0 35 280.441 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(4aR,8aS)-3,4,4a,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) 2.89 10.94 -8.85 1 4 0 37 280.441 2 ↓
Hi High (pH 8-9.5) 3.62 11.27 -43.97 0 4 -1 34 279.433 2 ↓
Mid Mid (pH 6-8) 3.62 11.29 -39.41 1 4 0 35 280.441 2 ↓

Parameters Provided:

ring.id = 114652
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 = 114652 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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