N-(4-Chlorophenyl)-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide

ID: ALA3775968

Chembl Id: CHEMBL3775968

PubChem CID: 46507833

Max Phase: Preclinical

Molecular Formula: C17H14ClN3O2

Molecular Weight: 327.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccc2n(CC(=O)Nc2ccc(Cl)cc2)c1=O

Standard InChI:  InChI=1S/C17H14ClN3O2/c1-11-17(23)21(15-5-3-2-4-14(15)19-11)10-16(22)20-13-8-6-12(18)7-9-13/h2-9H,10H2,1H3,(H,20,22)

Standard InChI Key:  BQEIOJGGRPELPE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775968

   N-(4-Chlorophenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-YL)acetamide

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: 327.77

Molecular Weight (Monoisotopic): 327.0775

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.27

CX Basic pKa: 1.08

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -2.12

References

1. Shi L, Zhou J, Wu J, Cao J, Shen Y, Zhou H, Li X..  (2016)  Quinoxalinone (Part II). Discovery of (Z)-3-(2-(pyridin-4-yl)vinyl)quinoxalinone derivates as potent VEGFR-2 kinase inhibitors.,  24  (8): [PMID:26968648] [10.1016/j.bmc.2016.03.008]

Source

Source(1):

• Scientific Literature