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Analogs

11838504
11838504

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Popular Name: (1R)-3-methyl-1-[4-[(6-methyl-2-pyridyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]butan-1-ol (1R)-3-methyl-1-[4-[(6-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) 2.71 -0.8 -37.7 2 4 1 47 341.475 5 ↓
Lo Low (pH 4.5-6) 2.71 -0.8 -109.08 3 4 2 48 342.483 5 ↓

Analogs

11838502
11838502

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Popular Name: (1S)-3-methyl-1-[4-[(6-methyl-2-pyridyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]butan-1-ol (1S)-3-methyl-1-[4-[(6-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) 2.71 -1.09 -39.3 2 4 1 47 341.475 5 ↓
Lo Low (pH 4.5-6) 2.71 -1.05 -111.58 3 4 2 48 342.483 5 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-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) 0.83 4.34 -48.29 3 4 1 53 270.356 3 ↓
Hi High (pH 8-9.5) 0.83 4 -5.72 2 4 0 51 269.348 3 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-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) 0.83 4.34 -48.25 3 4 1 53 270.356 3 ↓
Hi High (pH 8-9.5) 0.83 3.86 -6.89 2 4 0 51 269.348 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-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) 1.23 4.57 -39.28 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.23 4.87 -5.46 2 4 0 51 283.375 3 ↓
Lo Low (pH 4.5-6) 1.23 5.18 -106.25 4 4 2 54 285.391 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-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) 1.23 4.97 -44.49 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.23 4.48 -5.22 2 4 0 51 283.375 3 ↓
Lo Low (pH 4.5-6) 1.23 5.03 -114.89 4 4 2 54 285.391 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-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) 1.23 4.82 -44.86 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.23 4.67 -5.99 2 4 0 51 283.375 3 ↓
Lo Low (pH 4.5-6) 1.23 4.92 -115.18 4 4 2 54 285.391 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-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) 1.23 4.77 -45.07 3 4 1 53 284.383 3 ↓
Hi High (pH 8-9.5) 1.23 4.79 -5.99 2 4 0 51 283.375 3 ↓
Lo Low (pH 4.5-6) 1.23 5.18 -106.25 4 4 2 54 285.391 3 ↓

Analogs

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Popular Name: 4-[(3,6-dichloro-2-pyridyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[(3,6-dichloro-2-pyridyl)methy…

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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) 3.88 5.82 -6.36 0 3 0 25 309.196 2 ↓
Mid Mid (pH 6-8) 3.88 7.89 -33.41 1 3 1 27 310.204 2 ↓

Analogs

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Popular Name: 5-chloro-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridin-2-amine 5-chloro-6-(3,5-dihydro-2H-1,4-b…

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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) 2.68 4.13 -6.86 2 4 0 51 289.766 2 ↓
Mid Mid (pH 6-8) 2.68 6.2 -31.15 3 4 1 53 290.774 2 ↓
Mid Mid (pH 6-8) 2.68 5.11 -34.46 3 4 1 53 290.774 2 ↓

Analogs

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Popular Name: 5-chloro-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methyl-pyridin-2-amine 5-chloro-6-(3,5-dihydro-2H-1,4-b…

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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) 3.06 5.6 -6.23 1 4 0 37 303.793 3 ↓
Mid Mid (pH 6-8) 3.06 6.02 -32.36 2 4 1 39 304.801 3 ↓
Mid Mid (pH 6-8) 3.06 7.72 -30.41 2 4 1 39 304.801 3 ↓

Analogs

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Popular Name: [5-chloro-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridyl]hydrazine [5-chloro-6-(3,5-dihydro-2H-1,4-…

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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) 2.44 4.03 -7.64 3 5 0 63 304.781 3 ↓
Mid Mid (pH 6-8) 2.44 6.1 -31.71 4 5 1 65 305.789 3 ↓

Analogs

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Popular Name: (2R)-7-chloro-2-methyl-4-(2-pyridylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (2R)-7-chloro-2-methyl-4-(2-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) 2.86 6.43 -5.96 0 3 0 25 288.778 2 ↓

Analogs

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Popular Name: (2S)-7-chloro-2-methyl-4-(2-pyridylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (2S)-7-chloro-2-methyl-4-(2-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) 2.86 6.92 -5.78 0 3 0 25 288.778 2 ↓

Parameters Provided:

ring.id = 57668
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 = 57668 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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