7-(3,5-Dimethylisoxazol-4-yl)-2-(2-fluorophenyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA4161994

Chembl Id: CHEMBL4161994

PubChem CID: 145956492

Max Phase: Preclinical

Molecular Formula: C19H15FN2O3

Molecular Weight: 338.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1-c1ccc2c(c1)OC(c1ccccc1F)C(=O)N2

Standard InChI:  InChI=1S/C19H15FN2O3/c1-10-17(11(2)25-22-10)12-7-8-15-16(9-12)24-18(19(23)21-15)13-5-3-4-6-14(13)20/h3-9,18H,1-2H3,(H,21,23)

Standard InChI Key:  CBMLEDNBJXYMIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161994

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 338.34

Molecular Weight (Monoisotopic): 338.1067

AlogP: 4.17

#Rotatable Bonds: 2

Polar Surface Area: 64.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.30

CX Basic pKa: 1.42

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.78

References

1. Xue X, Zhang Y, Wang C, Zhang M, Xiang Q, Wang J, Wang A, Li C, Zhang C, Zou L, Wang R, Wu S, Lu Y, Chen H, Ding K, Li G, Xu Y..  (2018)  Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.,  152  [PMID:29758518] [10.1016/j.ejmech.2018.04.034]

Source

Source(1):

• Scientific Literature