4-(2-(Naphthalen-2-yl)-2-oxoethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA4551257

Chembl Id: CHEMBL4551257

PubChem CID: 155555042

Max Phase: Preclinical

Molecular Formula: C20H15NO3

Molecular Weight: 317.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)COc2ccccc21)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H15NO3/c22-18(16-10-9-14-5-1-2-6-15(14)11-16)12-21-17-7-3-4-8-19(17)24-13-20(21)23/h1-11H,12-13H2

Standard InChI Key:  IXYNMUIKOXHOJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551257

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 317.34

Molecular Weight (Monoisotopic): 317.1052

AlogP: 3.45

#Rotatable Bonds: 3

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.02

References

1. Yang L, Liu Y, Fan M, Zhu G, Jin H, Liang J, Liu Z, Huang Z, Zhang L..  (2019)  Identification and characterization of benzo[d]oxazol-2(3H)-one derivatives as the first potent and selective small-molecule inhibitors of chromodomain protein CDYL.,  182  [PMID:31494467] [10.1016/j.ejmech.2019.111656]

Source

Source(1):

• Scientific Literature