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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)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-thienylmethyl)propan-1-amine (2S)-2-(3,5-dihydro-2H-1,4-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) 3.02 7.72 -34.24 2 3 1 26 303.451 5 ↓
Hi High (pH 8-9.5) 3.02 6.04 -4.59 1 3 0 24 302.443 5 ↓
Lo Low (pH 4.5-6) 3.02 7.38 -43.3 2 3 1 29 303.451 5 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-thienylmethyl)propan-1-amine (2R)-2-(3,5-dihydro-2H-1,4-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) 3.02 7.82 -34.05 2 3 1 26 303.451 5 ↓
Hi High (pH 8-9.5) 3.02 5.6 -4.93 1 3 0 24 302.443 5 ↓
Lo Low (pH 4.5-6) 3.02 7.3 -43.05 2 3 1 29 303.451 5 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-thienyl)methyl]ethanamine 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 3.07 7.63 -38.97 2 3 1 26 303.451 5 ↓
Hi High (pH 8-9.5) 3.07 5.55 -5.48 1 3 0 24 302.443 5 ↓
Lo Low (pH 4.5-6) 3.07 6.91 -45.62 2 3 1 29 303.451 5 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine N-[(5-chloro-2-thienyl)methyl]-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) 3.50 7.68 -39.95 2 3 1 26 323.869 5 ↓
Hi High (pH 8-9.5) 3.50 5.61 -4.94 1 3 0 24 322.861 5 ↓
Lo Low (pH 4.5-6) 3.50 6.96 -50.07 2 3 1 29 323.869 5 ↓

Analogs

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Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-thienylmethyl)ethanamine 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.69 7.06 -38.21 2 3 1 26 289.424 5 ↓
Hi High (pH 8-9.5) 2.69 4.98 -5.11 1 3 0 24 288.416 5 ↓
Lo Low (pH 4.5-6) 2.69 6.33 -45.74 2 3 1 29 289.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(5-methyl-2-thienyl)methyl]ethanamine 2-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.92 7.9 -38.54 2 3 1 26 303.451 5 ↓
Hi High (pH 8-9.5) 2.92 5.82 -5.58 1 3 0 24 302.443 5 ↓
Lo Low (pH 4.5-6) 2.92 7.17 -45.49 2 3 1 29 303.451 5 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine N-[(4-bromo-2-thienyl)methyl]-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) 3.43 7.67 -39.54 2 3 1 26 368.32 5 ↓
Hi High (pH 8-9.5) 3.43 5.6 -5.16 1 3 0 24 367.312 5 ↓
Lo Low (pH 4.5-6) 3.43 6.95 -48.77 2 3 1 29 368.32 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-(2-thienyl)ethanamine (1S)-N-[2-(3,5-dihydro-2H-1,4-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) 3.25 7.71 -38.14 2 3 1 26 303.451 5 ↓
Hi High (pH 8-9.5) 3.25 5.65 -4.88 1 3 0 24 302.443 5 ↓
Lo Low (pH 4.5-6) 3.25 6.84 -42.59 2 3 1 29 303.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-(2-thienyl)ethanamine (1R)-N-[2-(3,5-dihydro-2H-1,4-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) 3.25 7.75 -39.07 2 3 1 26 303.451 5 ↓
Hi High (pH 8-9.5) 3.25 5.68 -5.26 1 3 0 24 302.443 5 ↓
Lo Low (pH 4.5-6) 3.25 6.85 -42.65 2 3 1 29 303.451 5 ↓

Parameters Provided:

ring.id = 333862
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 = 333862 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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