ID: ALA2298013

Max Phase: Preclinical

Molecular Formula: C16H12N4O4

Molecular Weight: 324.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(NCc2cnc3cc([N+](=O)[O-])ccc3n2)cc1

Standard InChI:  InChI=1S/C16H12N4O4/c21-16(22)10-1-3-11(4-2-10)17-8-12-9-18-15-7-13(20(23)24)5-6-14(15)19-12/h1-7,9,17H,8H2,(H,21,22)

Standard InChI Key:  XNFQZSCKDKAIMG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 324.30

Molecular Weight (Monoisotopic): 324.0859

AlogP: 2.85

#Rotatable Bonds: 5

Polar Surface Area: 118.25

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.72

CX Basic pKa: 1.72

CX LogP: 2.18

CX LogD: -0.45

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -1.35

References

1. Elshihawy H, Hammad M.  (2013)  Molecular modeling studies and synthesis of novel quinoxaline derivatives with potential anti-cancer activity as inhibitors of methionine synthase,  22  (7): [10.1007/s00044-012-0307-4]

Source

Source(1):

• Scientific Literature