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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: (S)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-2-piperidyl]methanol (S)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 2.39 4.82 -40.8 3 4 1 55 298.79 2 ↓
Hi High (pH 8-9.5) 2.39 3.54 -5.08 2 4 0 51 297.782 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-2-piperidyl]methanol (R)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 2.39 4.31 -45.57 3 4 1 55 298.79 2 ↓
Hi High (pH 8-9.5) 2.39 3.09 -5.82 2 4 0 51 297.782 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-2-piperidyl]methanol (S)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 2.39 4.25 -44.53 3 4 1 55 298.79 2 ↓
Hi High (pH 8-9.5) 2.39 3.18 -6.24 2 4 0 51 297.782 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-2-piperidyl]methanol (R)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 2.39 4.78 -42.85 3 4 1 55 298.79 2 ↓
Hi High (pH 8-9.5) 2.39 3.87 -6.13 2 4 0 51 297.782 2 ↓

Analogs

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Popular Name: (S)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-2-piperidyl]methanol (S)-(9-bromo-3,4-dihydro-2H-1,5-…

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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) 2.52 4.93 -40.44 3 4 1 55 343.241 2 ↓
Hi High (pH 8-9.5) 2.52 3.65 -4.97 2 4 0 51 342.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-2-piperidyl]methanol (R)-(9-bromo-3,4-dihydro-2H-1,5-…

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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) 2.52 4.42 -45.29 3 4 1 55 343.241 2 ↓
Hi High (pH 8-9.5) 2.52 3.2 -5.68 2 4 0 51 342.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-2-piperidyl]methanol (S)-(9-bromo-3,4-dihydro-2H-1,5-…

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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) 2.52 4.36 -44.32 3 4 1 55 343.241 2 ↓
Hi High (pH 8-9.5) 2.52 3.29 -6.1 2 4 0 51 342.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-2-piperidyl]methanol (R)-(9-bromo-3,4-dihydro-2H-1,5-…

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Activity (Go SEA)

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) 2.52 4.89 -42.54 3 4 1 55 343.241 2 ↓
Hi High (pH 8-9.5) 2.52 3.98 -5.95 2 4 0 51 342.233 2 ↓

Parameters Provided:

ring.id = 535925
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 = 535925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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