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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 0.95 3.9 -10.57 1 5 0 64 258.277 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methanol (R)-3,4-dihydro-2H-1,5-benzodiox…

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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) 0.95 3.73 -9.37 1 5 0 64 258.277 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methanamine (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 0.99 4.34 -61.04 3 5 1 72 258.301 2 ↓
Hi High (pH 8-9.5) 0.99 4.08 -9.63 2 5 0 70 257.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methanamine (R)-3,4-dihydro-2H-1,5-benzodiox…

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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) 0.99 4.23 -52.15 3 5 1 72 258.301 2 ↓
Hi High (pH 8-9.5) 0.99 3.89 -8.76 2 5 0 70 257.293 2 ↓

Analogs

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Popular Name: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-pyrimidin-4-yl-methanamine (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) 1.37 6.19 -53.7 2 5 1 61 272.328 3 ↓
Hi High (pH 8-9.5) 1.37 5.12 -8.68 1 5 0 56 271.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-pyrimidin-4-yl-methanamine (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) 1.37 5.99 -46.31 2 5 1 61 272.328 3 ↓
Hi High (pH 8-9.5) 1.37 4.86 -10.45 1 5 0 56 271.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine N-[(S)-3,4-dihydro-2H-1,5-benzod…

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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) 1.74 6.98 -43.26 2 5 1 61 286.355 4 ↓
Hi High (pH 8-9.5) 1.74 6.18 -8.67 1 5 0 56 285.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine N-[(R)-3,4-dihydro-2H-1,5-benzod…

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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) 1.74 7.22 -42.43 2 5 1 61 286.355 4 ↓
Hi High (pH 8-9.5) 1.74 5.78 -10.18 1 5 0 56 285.347 4 ↓

Parameters Provided:

ring.id = 521590
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 = 521590 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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