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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: (5S)-8-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[(3R)-1,1-dioxoth…

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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) 1.49 4.6 -58.44 2 4 1 60 361.281 2 ↓
Hi High (pH 8-9.5) 1.49 3.82 -12.45 1 4 0 55 360.273 2 ↓

Analogs

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Popular Name: (5R)-8-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(3R)-1,1-dioxoth…

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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) 1.49 4.64 -55.81 2 4 1 60 361.281 2 ↓
Hi High (pH 8-9.5) 1.49 3.62 -12.53 1 4 0 55 360.273 2 ↓

Analogs

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Popular Name: (5S)-8-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[(3S)-1,1-dioxoth…

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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) 1.49 4.68 -55 2 4 1 60 361.281 2 ↓
Hi High (pH 8-9.5) 1.49 3.66 -12.2 1 4 0 55 360.273 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(3S)-1,1-dioxoth…

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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) 1.49 4.62 -57.29 2 4 1 60 361.281 2 ↓
Hi High (pH 8-9.5) 1.49 3.81 -14.71 1 4 0 55 360.273 2 ↓

Analogs

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Popular Name: (5S)-N-[(3R)-1,1-dioxothiolan-3-yl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-[(3R)-1,1-dioxothiolan-3-…

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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) 1.11 4.74 -53.42 2 4 1 60 296.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(3R)-1,1-dioxothiolan-3-yl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(3R)-1,1-dioxothiolan-3-…

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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) 1.11 4.76 -51.35 2 4 1 60 296.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-[(3S)-1,1-dioxothiolan-3-…

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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) 1.11 4.83 -50.46 2 4 1 60 296.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(3S)-1,1-dioxothiolan-3-…

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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) 1.11 4.74 -52.27 2 4 1 60 296.412 2 ↓

Analogs

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Popular Name: (5R)-8-bromo-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(3S)-3-methyl-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 4.68 -54.89 2 4 1 60 375.308 2 ↓
Hi High (pH 8-9.5) 1.94 4.21 -12.2 1 4 0 55 374.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(3R)-3-methyl-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 4.64 -53.67 2 4 1 60 375.308 2 ↓
Hi High (pH 8-9.5) 1.94 4.3 -13.37 1 4 0 55 374.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[(3S)-3-methyl-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 4.69 -52.25 2 4 1 60 375.308 2 ↓
Hi High (pH 8-9.5) 1.94 3.94 -12.57 1 4 0 55 374.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[(3R)-3-methyl-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 4.66 -51.83 2 4 1 60 375.308 2 ↓
Hi High (pH 8-9.5) 1.94 3.94 -13.47 1 4 0 55 374.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(3R)-3-methyl-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) 1.56 4.81 -47.03 2 4 1 60 310.439 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(3R)-3-methyl-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) 1.56 4.75 -48.87 2 4 1 60 310.439 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(3S)-3-methyl-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) 1.56 4.82 -47.98 2 4 1 60 310.439 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(3S)-3-methyl-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) 1.56 4.79 -50.12 2 4 1 60 310.439 2 ↓

Parameters Provided:

ring.id = 545235
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 = 545235 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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