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

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-furylmethyl)ethanamine 2-[(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) 3.07 8.49 -122.14 3 3 2 34 264.413 5 ↓
Mid Mid (pH 6-8) 3.07 7.12 -37.2 2 3 1 30 263.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-furylmethyl)ethanamine 2-[(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) 3.07 8.86 -121.54 3 3 2 34 264.413 5 ↓
Mid Mid (pH 6-8) 3.07 7.49 -37.38 2 3 1 30 263.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-1-(2-furyl)ethanamine (1S)-N-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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) 3.63 9.24 -119.73 3 3 2 34 278.44 5 ↓
Hi High (pH 8-9.5) 3.63 7.43 -37.71 2 3 1 33 277.432 5 ↓
Mid Mid (pH 6-8) 3.63 8.03 -36.39 2 3 1 30 277.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-1-(2-furyl)ethanamine (1R)-N-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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) 3.63 9.24 -119.67 3 3 2 34 278.44 5 ↓
Hi High (pH 8-9.5) 3.63 7.44 -37.66 2 3 1 33 277.432 5 ↓
Mid Mid (pH 6-8) 3.63 8.05 -37.39 2 3 1 30 277.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-furylmethyl)propan-1-amine (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.40 9.09 -121.28 3 3 2 34 278.44 5 ↓
Mid Mid (pH 6-8) 3.40 7.71 -32.75 2 3 1 30 277.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-furylmethyl)propan-1-amine (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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) 3.40 9.12 -121.87 3 3 2 34 278.44 5 ↓
Mid Mid (pH 6-8) 3.40 7.87 -31.93 2 3 1 30 277.432 5 ↓

Parameters Provided:

ring.id = 55227
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 = 55227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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