ID: ALA2298011

Max Phase: Preclinical

Molecular Formula: C16H14N4O2

Molecular Weight: 294.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(NCc2cnc3cc([N+](=O)[O-])ccc3n2)c1

Standard InChI:  InChI=1S/C16H14N4O2/c1-11-3-2-4-12(7-11)17-9-13-10-18-16-8-14(20(21)22)5-6-15(16)19-13/h2-8,10,17H,9H2,1H3

Standard InChI Key:  XFDNIIZFVJHMAG-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: 294.31

Molecular Weight (Monoisotopic): 294.1117

AlogP: 3.46

#Rotatable Bonds: 4

Polar Surface Area: 80.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.36

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -1.81

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