N-(naphthalen-1-yl)-2-(2-oxobenzo[d]oxazol-3(2H)-yl)acetamide

ID: ALA4442553

Chembl Id: CHEMBL4442553

PubChem CID: 709694

Max Phase: Preclinical

Molecular Formula: C19H14N2O3

Molecular Weight: 318.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)oc2ccccc21)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C19H14N2O3/c22-18(12-21-16-10-3-4-11-17(16)24-19(21)23)20-15-9-5-7-13-6-1-2-8-14(13)15/h1-11H,12H2,(H,20,22)

Standard InChI Key:  BYKWVLFCJPUXMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4442553

   N-(naphthalen-1-yl)-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

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: 318.33

Molecular Weight (Monoisotopic): 318.1004

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 64.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.18

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.69

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