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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)-2-(3-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (1S)-2-(3-chlorophenyl)-1-(3,4-d…

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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) 1.66 7.53 -54.76 3 3 1 46 304.797 3 ↓
Hi High (pH 8-9.5) 1.66 7.22 -7.3 2 3 0 44 303.789 3 ↓

Analogs

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Popular Name: (1R)-2-(3-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (1R)-2-(3-chlorophenyl)-1-(3,4-d…

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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) 1.66 7.53 -52 3 3 1 46 304.797 3 ↓
Hi High (pH 8-9.5) 1.66 7.19 -6.6 2 3 0 44 303.789 3 ↓

Analogs

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Popular Name: (1S)-2-(3-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (1S)-2-(3-chlorophenyl)-1-(3,4-d…

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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) 3.36 7.06 -9.23 1 3 0 39 304.773 3 ↓

Analogs

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Popular Name: (1R)-2-(3-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (1R)-2-(3-chlorophenyl)-1-(3,4-d…

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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) 3.36 7.04 -8.41 1 3 0 39 304.773 3 ↓

Analogs

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Popular Name: (1R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-phenyl-ethanamine (1R)-2-(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) 1.81 7.55 -49.89 3 3 1 46 304.797 3 ↓
Hi High (pH 8-9.5) 1.81 7.22 -6.44 2 3 0 44 303.789 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-phenyl-ethanamine (1S)-2-(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) 1.81 7.56 -49.42 3 3 1 46 304.797 3 ↓
Hi High (pH 8-9.5) 1.81 7.25 -6.63 2 3 0 44 303.789 3 ↓

Analogs

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Popular Name: (1R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-phenyl-ethanamine (1R)-2-(6-bromo-3,4-dihydro-2H-1…

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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) 1.94 7.66 -49.76 3 3 1 46 349.248 3 ↓
Hi High (pH 8-9.5) 1.94 7.33 -6.3 2 3 0 44 348.24 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-phenyl-ethanamine (1S)-2-(6-bromo-3,4-dihydro-2H-1…

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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) 1.94 7.67 -49.01 3 3 1 46 349.248 3 ↓
Hi High (pH 8-9.5) 1.94 7.36 -6.49 2 3 0 44 348.24 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-ethanamine (1R)-2-(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) 1.01 7.01 -49.41 3 3 1 46 270.352 3 ↓
Hi High (pH 8-9.5) 1.01 6.71 -6.79 2 3 0 44 269.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-ethanamine (1S)-2-(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) 1.01 7.01 -46.86 3 3 1 46 270.352 3 ↓
Hi High (pH 8-9.5) 1.01 6.68 -6.41 2 3 0 44 269.344 3 ↓

Analogs

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Popular Name: (1R,2S)-2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-ethanol (1R,2S)-2-amino-1-(3,4-dihydro-2…

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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) 0.02 3.89 -52.3 4 4 1 66 286.351 3 ↓
Hi High (pH 8-9.5) 0.02 3.54 -8.36 3 4 0 65 285.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-ethanol (1R,2R)-2-amino-1-(3,4-dihydro-2…

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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) 0.02 4.37 -53.1 4 4 1 66 286.351 3 ↓
Hi High (pH 8-9.5) 0.02 4.11 -8.1 3 4 0 65 285.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-ethanol (1S,2S)-2-amino-1-(3,4-dihydro-2…

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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) 0.02 4.36 -51.2 4 4 1 66 286.351 3 ↓
Hi High (pH 8-9.5) 0.02 4.04 -8.09 3 4 0 65 285.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-ethanol (1S,2R)-2-amino-1-(3,4-dihydro-2…

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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) 0.02 3.82 -48.81 4 4 1 66 286.351 3 ↓
Hi High (pH 8-9.5) 0.02 3.52 -8.34 3 4 0 65 285.343 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-propan-1-ol (1S,2S)-1-(3,4-dihydro-2H-1,5-be…

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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) 3.51 6.81 -8.04 1 3 0 39 284.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-propan-1-ol (1S,2R)-1-(3,4-dihydro-2H-1,5-be…

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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) 3.51 7.33 -7.84 1 3 0 39 284.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-propan-1-ol (1R,2S)-1-(3,4-dihydro-2H-1,5-be…

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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) 3.51 7.27 -7.49 1 3 0 39 284.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-propan-1-ol (1R,2R)-1-(3,4-dihydro-2H-1,5-be…

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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) 3.51 6.8 -7.68 1 3 0 39 284.355 3 ↓

Analogs

21303281
21303281

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Popular Name: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(p-tolyl)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) 1.46 7.69 -50.36 3 3 1 46 284.379 3 ↓
Hi High (pH 8-9.5) 1.46 7.35 -6.89 2 3 0 44 283.371 3 ↓

Analogs

21303281
21303281

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Popular Name: (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(p-tolyl)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) 1.46 7.68 -51.02 3 3 1 46 284.379 3 ↓
Hi High (pH 8-9.5) 1.46 7.39 -6.75 2 3 0 44 283.371 3 ↓

Analogs

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenyl-ethanamine (1S)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 1.75 7.47 -47.44 3 3 1 46 349.248 3 ↓
Hi High (pH 8-9.5) 1.75 7.18 -5.75 2 3 0 44 348.24 3 ↓

Analogs

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenyl-ethanamine (1R)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 1.75 7.51 -47.64 3 3 1 46 349.248 3 ↓
Hi High (pH 8-9.5) 1.75 7.21 -5.58 2 3 0 44 348.24 3 ↓

Parameters Provided:

ring.id = 37701
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 = 37701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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