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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: (2S,3S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-azepan-3-amine (2S,3S)-2-(6-bromo-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) 2.41 4.31 -40.6 3 4 1 49 356.284 1 ↓
Lo Low (pH 4.5-6) 2.41 6.29 -34.72 3 4 1 49 356.284 1 ↓
Lo Low (pH 4.5-6) 2.41 6.57 -119.68 4 4 2 51 357.292 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-azepan-3-amine (2S,3R)-2-(6-bromo-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) 2.41 4.48 -39.82 3 4 1 49 356.284 1 ↓
Lo Low (pH 4.5-6) 2.41 6.3 -40.05 3 4 1 49 356.284 1 ↓
Lo Low (pH 4.5-6) 2.41 6.52 -117.26 4 4 2 51 357.292 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-azepan-3-amine (2S,3S)-2-(6-chloro-3,4-dihydro-…

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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) 2.28 4.2 -40.67 3 4 1 49 311.833 1 ↓
Lo Low (pH 4.5-6) 2.28 6.18 -34.83 3 4 1 49 311.833 1 ↓
Lo Low (pH 4.5-6) 2.28 6.46 -119.64 4 4 2 51 312.841 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-azepan-3-amine (2S,3R)-2-(6-chloro-3,4-dihydro-…

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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) 2.28 4.38 -40.02 3 4 1 49 311.833 1 ↓
Lo Low (pH 4.5-6) 2.28 6.18 -40.25 3 4 1 49 311.833 1 ↓
Lo Low (pH 4.5-6) 2.28 6.41 -117.58 4 4 2 51 312.841 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-azepan-3-amine (2S,3S)-2-(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) 1.47 3.66 -41.45 3 4 1 49 277.388 1 ↓
Lo Low (pH 4.5-6) 1.47 5.61 -33.4 3 4 1 49 277.388 1 ↓
Lo Low (pH 4.5-6) 1.47 5.92 -116.33 4 4 2 51 278.396 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-azepan-3-amine (2S,3R)-2-(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) 1.47 3.83 -42.43 3 4 1 49 277.388 1 ↓
Lo Low (pH 4.5-6) 1.47 5.63 -36.43 3 4 1 49 277.388 1 ↓
Lo Low (pH 4.5-6) 1.47 5.87 -114.27 4 4 2 51 278.396 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-azepan-3-amine (2S,3S)-2-(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) 1.85 4.42 -41.94 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.85 6.35 -32.12 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.85 6.6 -114.97 4 4 2 51 292.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethyl-azepan-3-amine (2S,3R)-2-(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) 1.85 4.61 -42.57 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.85 6.07 -36.22 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.85 6.5 -113.39 4 4 2 51 292.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane (2S)-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) 1.97 6.79 -42.91 2 3 1 35 248.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane (2R)-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) 1.97 6.82 -44.22 2 3 1 35 248.346 1 ↓

Parameters Provided:

ring.id = 532184
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 = 532184 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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