(R)-2-(Cyclopropylmethyl)-7-(3,5-dimethylisoxazol-4-yl)-4-ethyl-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA4168278

Chembl Id: CHEMBL4168278

PubChem CID: 145953663

Max Phase: Preclinical

Molecular Formula: C19H22N2O3

Molecular Weight: 326.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)[C@@H](CC2CC2)Oc2cc(-c3c(C)noc3C)ccc21

Standard InChI:  InChI=1S/C19H22N2O3/c1-4-21-15-8-7-14(18-11(2)20-24-12(18)3)10-16(15)23-17(19(21)22)9-13-5-6-13/h7-8,10,13,17H,4-6,9H2,1-3H3/t17-/m1/s1

Standard InChI Key:  DMPTWBYHBZUWMB-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA4168278

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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: 326.40

Molecular Weight (Monoisotopic): 326.1630

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 55.57

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.41

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.76

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