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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: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(3-thienyl)ethyl]ethanamine (1S)-1-(3,4-dihydro-2H-1,5-benzo…

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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 8.35 -43.79 2 3 1 35 304.435 4 ↓
Hi High (pH 8-9.5) 3.38 7.5 -5.7 1 3 0 30 303.427 4 ↓

Analogs

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Popular Name: (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(3-thienyl)ethyl]ethanamine (1R)-1-(3,4-dihydro-2H-1,5-benzo…

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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 8.33 -44.51 2 3 1 35 304.435 4 ↓
Hi High (pH 8-9.5) 3.38 7.57 -6.46 1 3 0 30 303.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-(3-thienyl)ethyl]ethanamine (1S)-1-(3,4-dihydro-2H-1,5-benzo…

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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 8.34 -43.93 2 3 1 35 304.435 4 ↓
Hi High (pH 8-9.5) 3.38 7.31 -5.79 1 3 0 30 303.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-(3-thienyl)ethyl]ethanamine (1R)-1-(3,4-dihydro-2H-1,5-benzo…

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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 8.33 -44.57 2 3 1 35 304.435 4 ↓
Hi High (pH 8-9.5) 3.38 7.42 -5.83 1 3 0 30 303.427 4 ↓

Analogs

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Popular Name: (1S)-N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-thienyl)ethanamine (1S)-N-[(6-bromo-3,4-dihydro-2H-…

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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) 3.75 8.4 -48.55 2 3 1 35 369.304 4 ↓
Hi High (pH 8-9.5) 3.75 7.2 -5.76 1 3 0 30 368.296 4 ↓

Analogs

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Popular Name: (1R)-N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-thienyl)ethanamine (1R)-N-[(6-bromo-3,4-dihydro-2H-…

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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) 3.75 8.41 -48.6 2 3 1 35 369.304 4 ↓
Hi High (pH 8-9.5) 3.75 7.26 -6.58 1 3 0 30 368.296 4 ↓

Analogs

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Popular Name: (1S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-thienyl)ethanamine (1S)-N-[(6-chloro-3,4-dihydro-2H…

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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) 3.62 8.29 -48.82 2 3 1 35 324.853 4 ↓
Hi High (pH 8-9.5) 3.62 7.1 -5.95 1 3 0 30 323.845 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-thienyl)ethanamine (1R)-N-[(6-chloro-3,4-dihydro-2H…

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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) 3.62 8.3 -48.87 2 3 1 35 324.853 4 ↓
Hi High (pH 8-9.5) 3.62 7.15 -6.72 1 3 0 30 323.845 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-thienyl)ethanamine (1S)-N-(3,4-dihydro-2H-1,5-benzo…

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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) 2.82 7.75 -46.55 2 3 1 35 290.408 4 ↓
Hi High (pH 8-9.5) 2.82 6.55 -6.24 1 3 0 30 289.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-thienyl)ethanamine (1R)-N-(3,4-dihydro-2H-1,5-benzo…

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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) 2.82 7.76 -46.69 2 3 1 35 290.408 4 ↓
Hi High (pH 8-9.5) 2.82 6.61 -7.22 1 3 0 30 289.4 4 ↓

Parameters Provided:

ring.id = 211786
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 = 211786 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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