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

35500889
35500889

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(4-pyridyl)methanamine (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) 2.50 6.64 -46.63 2 4 1 48 350.236 3 ↓
Hi High (pH 8-9.5) 2.50 5.74 -6.14 1 4 0 43 349.228 3 ↓
Mid Mid (pH 6-8) 2.50 6.2 -37.55 2 4 1 45 350.236 3 ↓

Analogs

35500888
35500888

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(4-pyridyl)methanamine (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) 2.50 6.51 -47.47 2 4 1 48 350.236 3 ↓
Hi High (pH 8-9.5) 2.50 5.62 -6.7 1 4 0 43 349.228 3 ↓
Mid Mid (pH 6-8) 2.50 6.08 -33.46 2 4 1 45 350.236 3 ↓

Analogs

35501147
35501147

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(4-pyridyl)methanamine (1S)-1-(7-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) 2.37 6.6 -47.08 2 4 1 48 305.785 3 ↓
Hi High (pH 8-9.5) 2.37 5.75 -6.23 1 4 0 43 304.777 3 ↓

Analogs

35501146
35501146

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(4-pyridyl)methanamine (1R)-1-(7-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) 2.37 6.46 -47.86 2 4 1 48 305.785 3 ↓
Hi High (pH 8-9.5) 2.37 5.61 -6.68 1 4 0 43 304.777 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-pyridyl)methanamine (S)-(7-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) 2.00 4.75 -53.85 3 4 1 59 291.758 2 ↓
Hi High (pH 8-9.5) 2.00 4.43 -7.23 2 4 0 57 290.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-pyridyl)methanamine (R)-(7-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) 2.00 4.77 -54.61 3 4 1 59 291.758 2 ↓
Hi High (pH 8-9.5) 2.00 4.44 -7.21 2 4 0 57 290.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-pyridyl)methanamine (S)-(7-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) 2.13 4.79 -53.41 3 4 1 59 336.209 2 ↓
Mid Mid (pH 6-8) 2.13 4.48 -7.17 2 4 0 57 335.201 2 ↓
Mid Mid (pH 6-8) 2.13 4.93 -38.35 3 4 1 59 336.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-pyridyl)methanamine (R)-(7-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) 2.13 4.81 -54.12 3 4 1 59 336.209 2 ↓
Mid Mid (pH 6-8) 2.13 4.48 -7.24 2 4 0 57 335.201 2 ↓
Mid Mid (pH 6-8) 2.13 4.94 -35.23 3 4 1 59 336.209 2 ↓

Parameters Provided:

ring.id = 18223
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 = 18223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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