ID: ALA593149

Max Phase: Preclinical

Molecular Formula: C14H12N4O2

Molecular Weight: 268.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(C2=[N+]([O-])c3c(N)ncnc3C2=O)cc1

Standard InChI:  InChI=1S/C14H12N4O2/c1-2-8-3-5-9(6-4-8)11-13(19)10-12(18(11)20)14(15)17-7-16-10/h3-7H,2H2,1H3,(H2,15,16,17)

Standard InChI Key:  NUPYLRLZGDJFGJ-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: 268.28

Molecular Weight (Monoisotopic): 268.0960

AlogP: 1.45

#Rotatable Bonds: 2

Polar Surface Area: 94.94

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.88

CX Basic pKa:

CX LogP: -1.07

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: -0.12

References

1. Pudziuvelyte E, Ríos-Luci C, León LG, Cikotiene I, Padrón JM..  (2009)  Synthesis and antiproliferative activity of 2,4-disubstituted 6-aryl-7H-pyrrolo[3,2-d]pyrimidin-7-one 5-oxides.,  17  (14): [PMID:19527934] [10.1016/j.bmc.2009.05.078]

Source

Source(1):

• Scientific Literature