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

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Popular Name: (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(6-bromo-1,3-benzodioxol…

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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) 4.11 8.68 -40.73 2 3 1 35 369.304 4 ↓
Hi High (pH 8-9.5) 4.11 7.64 -5.7 1 3 0 30 368.296 4 ↓

Analogs

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Popular Name: (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(6-bromo-1,3-benzodioxol…

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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) 4.11 8.72 -40.74 2 3 1 35 369.304 4 ↓
Hi High (pH 8-9.5) 4.11 7.56 -5.44 1 3 0 30 368.296 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.38 8.27 -48.97 2 3 1 35 290.408 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 3.38 8.22 -48.89 2 3 1 35 290.408 4 ↓

Analogs

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Popular Name: (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-thienyl)ethanamine (1S)-N-[(7-chloro-1,3-benzodioxo…

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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) 3.54 6.98 -50.09 2 3 1 35 296.799 4 ↓
Hi High (pH 8-9.5) 3.54 5.78 -5.61 1 3 0 30 295.791 4 ↓

Analogs

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Popular Name: (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-thienyl)ethanamine (1R)-N-[(7-chloro-1,3-benzodioxo…

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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) 3.54 6.98 -50.11 2 3 1 35 296.799 4 ↓
Hi High (pH 8-9.5) 3.54 5.84 -6.34 1 3 0 30 295.791 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-thienyl)ethanamine (1S)-N-[(7-bromo-1,3-benzodioxol…

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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) 3.67 7.08 -49.82 2 3 1 35 341.25 4 ↓
Hi High (pH 8-9.5) 3.67 5.89 -5.47 1 3 0 30 340.242 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-thienyl)ethanamine (1R)-N-[(7-bromo-1,3-benzodioxol…

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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) 3.67 7.08 -49.82 2 3 1 35 341.25 4 ↓
Hi High (pH 8-9.5) 3.67 5.95 -6.32 1 3 0 30 340.242 4 ↓

Analogs

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Popular Name: (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-thienyl)ethanamine (1S)-N-[(6-bromo-1,3-benzodioxol…

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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) 3.67 7.05 -40.99 2 3 1 35 341.25 4 ↓
Hi High (pH 8-9.5) 3.67 5.86 -4.57 1 3 0 30 340.242 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-thienyl)ethanamine (1R)-N-[(6-bromo-1,3-benzodioxol…

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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) 3.67 7.06 -40.87 2 3 1 35 341.25 4 ↓
Hi High (pH 8-9.5) 3.67 5.92 -4.99 1 3 0 30 340.242 4 ↓

Analogs

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Popular Name: 6-[[[(1S)-1-(3-thienyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1S)-1-(3-thienyl)ethyl]ami…

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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) 2.85 3.84 -47.24 3 4 1 55 278.353 4 ↓
Hi High (pH 8-9.5) 2.85 2.65 -6.2 2 4 0 51 277.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[[(1R)-1-(3-thienyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1R)-1-(3-thienyl)ethyl]ami…

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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) 2.85 3.85 -47.75 3 4 1 55 278.353 4 ↓
Hi High (pH 8-9.5) 2.85 2.7 -7.18 2 4 0 51 277.345 4 ↓

Parameters Provided:

ring.id = 15318
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 = 15318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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