UCSF
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Analogs

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Popular Name: [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-pyridyl]methanamine [4-(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) 1.66 4.12 -30.86 3 4 1 53 256.329 2 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-3-amine 4-(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) 1.65 5.41 -31.21 3 4 1 53 242.302 1 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carboxamidine 4-(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) 0.86 4.11 -33 4 5 1 77 269.328 2 ↓
Mid Mid (pH 6-8) 0.86 4.57 -100.52 5 5 2 78 270.336 2 ↓

Analogs

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Popular Name: [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-pyridyl]methanol [4-(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) 1.81 4.01 -33.1 2 4 1 47 257.313 2 ↓

Analogs

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Popular Name: 4-[2-(chloromethyl)-4-pyridyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[2-(chloromethyl)-4-pyridyl]-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) 3.05 7.76 -32.95 1 3 1 27 275.759 2 ↓
Hi High (pH 8-9.5) 3.05 7.32 -7.92 0 3 0 25 274.751 2 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile 4-(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) 2.23 6.44 -10.16 0 4 0 49 251.289 1 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbothioamide 4-(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) 2.28 5.79 -43.69 3 4 1 53 286.38 2 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carboxylic 4-(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) 2.05 7.11 -37.76 1 5 0 67 270.288 2 ↓

Analogs

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Popular Name: 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-pyridyl]-N-methyl-methanamine 1-[4-(3,5-dihydro-2H-1,4-benzoxa…

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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) 2.04 6.41 -105.8 3 4 2 43 271.364 3 ↓
Mid Mid (pH 6-8) 2.04 4.97 -30.01 2 4 1 39 270.356 3 ↓

Analogs

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

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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) 2.41 7.27 -106.21 3 4 2 43 285.391 4 ↓
Mid Mid (pH 6-8) 2.41 5.9 -30.03 2 4 1 39 284.383 4 ↓

Parameters Provided:

ring.id = 333161
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 = 333161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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