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

12217182
12217182

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Popular Name: (2R)-2-ethyl-7-methoxy-4-(3-pyridylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (2R)-2-ethyl-7-methoxy-4-(3-pyri…

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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) 2.67 0.85 -41.71 1 4 1 36 299.394 4 ↓
Lo Low (pH 4.5-6) 2.67 0.96 -105.7 2 4 2 37 300.402 4 ↓

Analogs

12217181
12217181

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Popular Name: (2S)-2-ethyl-7-methoxy-4-(3-pyridylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (2S)-2-ethyl-7-methoxy-4-(3-pyri…

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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) 2.67 0.95 -41.97 1 4 1 36 299.394 4 ↓
Lo Low (pH 4.5-6) 2.67 1.06 -105.84 2 4 2 37 300.402 4 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-pyridyl)ethanamine (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) 0.76 3.38 -53.09 3 4 1 53 270.356 3 ↓
Hi High (pH 8-9.5) 0.76 3.1 -6.29 2 4 0 51 269.348 3 ↓
Lo Low (pH 4.5-6) 0.76 3.84 -107.87 4 4 2 54 271.364 3 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-pyridyl)ethanamine (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) 0.76 3.35 -53.07 3 4 1 53 270.356 3 ↓
Hi High (pH 8-9.5) 0.76 3.14 -6.87 2 4 0 51 269.348 3 ↓
Lo Low (pH 4.5-6) 0.76 3.81 -107.9 4 4 2 54 271.364 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-pyridyl)propan-2-amine (1R,2S)-1-(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) 1.16 3.4 -50.77 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.16 3.09 -5.56 2 4 0 51 283.375 3 ↓
Lo Low (pH 4.5-6) 1.16 3.82 -117.08 4 4 2 54 285.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-pyridyl)propan-2-amine (1R,2R)-1-(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) 1.16 3.72 -51.43 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.16 3.84 -5.36 2 4 0 51 283.375 3 ↓
Lo Low (pH 4.5-6) 1.16 4.98 -115.49 4 4 2 54 285.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-pyridyl)propan-2-amine (1S,2S)-1-(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) 1.16 3.77 -50.69 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.16 3.83 -6.84 2 4 0 51 283.375 3 ↓
Lo Low (pH 4.5-6) 1.16 5.1 -115.29 4 4 2 54 285.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-pyridyl)propan-2-amine (1S,2R)-1-(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) 1.16 3.86 -48.96 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.16 3.58 -6.52 2 4 0 51 283.375 3 ↓
Lo Low (pH 4.5-6) 1.16 4.31 -113.68 4 4 2 54 285.391 3 ↓

Analogs

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Popular Name: [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridyl]methanamine [3-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.36 3.58 -47.51 3 4 1 53 270.356 3 ↓
Mid Mid (pH 6-8) 1.36 3.19 -7.64 2 4 0 51 269.348 3 ↓
Mid Mid (pH 6-8) 1.36 5.31 -120.15 4 4 2 54 271.364 3 ↓

Analogs

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Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridine-2-carbonitrile 3-(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) 1.93 5.64 -11.31 0 4 0 49 265.316 2 ↓
Mid Mid (pH 6-8) 1.93 7.54 -42.45 1 4 1 50 266.324 2 ↓

Analogs

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Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridine-2-carbothioamide 3-(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) 1.98 4.46 -13.1 2 4 0 51 299.399 3 ↓
Mid Mid (pH 6-8) 1.98 6.62 -45.48 3 4 1 53 300.407 3 ↓

Analogs

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Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridine-2-carboxamidine 3-(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) 0.56 2.97 -34.03 4 5 1 77 283.355 3 ↓
Mid Mid (pH 6-8) 0.56 4.7 -105.09 5 5 2 78 284.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridin-2-amine 5-(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) 1.60 4.46 -33.69 3 4 1 53 256.329 2 ↓
Mid Mid (pH 6-8) 1.60 6.08 -40.16 3 4 1 53 256.329 2 ↓
Mid Mid (pH 6-8) 1.60 3.99 -7.17 2 4 0 51 255.321 2 ↓

Analogs

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Popular Name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methyl-pyridin-2-amine 5-(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) 1.97 5.29 -32.65 2 4 1 39 270.356 3 ↓
Mid Mid (pH 6-8) 1.97 6.91 -39.89 2 4 1 39 270.356 3 ↓
Mid Mid (pH 6-8) 1.97 4.82 -7.01 1 4 0 37 269.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethyl-pyridin-2-amine 5-(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) 2.35 6.1 -32.3 2 4 1 39 284.383 4 ↓
Mid Mid (pH 6-8) 2.35 7.73 -39.62 2 4 1 39 284.383 4 ↓
Mid Mid (pH 6-8) 2.35 5.62 -6.63 1 4 0 37 283.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridin-2-amine 3-(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) 1.55 4.58 -33.47 3 4 1 53 256.329 2 ↓
Mid Mid (pH 6-8) 1.55 4.11 -6.75 2 4 0 51 255.321 2 ↓
Mid Mid (pH 6-8) 1.55 6.28 -40.01 3 4 1 53 256.329 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methyl-pyridin-2-amine 3-(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) 1.92 7.53 -40.22 2 4 1 39 270.356 3 ↓
Mid Mid (pH 6-8) 1.92 5.29 -7.04 1 4 0 37 269.348 3 ↓
Mid Mid (pH 6-8) 1.92 7.91 -98.06 3 4 2 40 271.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethyl-pyridin-2-amine 3-(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) 2.30 6.49 -31.67 2 4 1 39 284.383 4 ↓
Mid Mid (pH 6-8) 2.30 8.35 -39.68 2 4 1 39 284.383 4 ↓
Mid Mid (pH 6-8) 2.30 8.7 -98.01 3 4 2 40 285.391 4 ↓

Analogs

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Popular Name: [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridyl]hydrazine [3-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.30 3.97 -7.97 3 5 0 63 270.336 3 ↓
Mid Mid (pH 6-8) 1.30 6.16 -41.41 4 5 1 65 271.344 3 ↓
Lo Low (pH 4.5-6) 1.30 6.64 -99.59 5 5 2 66 272.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridyl]hydrazine [5-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.36 3.89 -8.38 3 5 0 63 270.336 3 ↓
Mid Mid (pH 6-8) 1.36 5.98 -41.31 4 5 1 65 271.344 3 ↓
Lo Low (pH 4.5-6) 1.36 4.37 -32.42 4 5 1 65 271.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridine-2-carboxylic 3-(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) 1.75 6.17 -54.5 0 5 -1 65 283.307 3 ↓
Mid Mid (pH 6-8) 1.75 7.97 -43.4 1 5 0 67 284.315 3 ↓

Parameters Provided:

ring.id = 91067
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 91067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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