(Z)-N-(3,4-Dichlorophenyl)-2-(2-oxo-3-(2-(pyridin-4-yl)vinyl)quinoxalin-1(2H)-yl)acetamide

ID: ALA3774699

Chembl Id: CHEMBL3774699

PubChem CID: 127031789

Max Phase: Preclinical

Molecular Formula: C23H16Cl2N4O2

Molecular Weight: 451.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)c(/C=C\c2ccncc2)nc2ccccc21)Nc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C23H16Cl2N4O2/c24-17-7-6-16(13-18(17)25)27-22(30)14-29-21-4-2-1-3-19(21)28-20(23(29)31)8-5-15-9-11-26-12-10-15/h1-13H,14H2,(H,27,30)/b8-5-

Standard InChI Key:  AAMGZMVGONQFCP-YVMONPNESA-N

Alternative Forms

1. Parent:

   

   ALA3774699

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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: 451.31

Molecular Weight (Monoisotopic): 450.0650

AlogP: 4.91

#Rotatable Bonds: 5

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.26

CX Basic pKa: 5.20

CX LogP: 4.36

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.62

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