ID: ALA604269

Max Phase: Preclinical

Molecular Formula: C20H16N4O2S

Molecular Weight: 376.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1nc(NCc2ccccc2)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-]

Standard InChI:  InChI=1S/C20H16N4O2S/c1-27-20-22-15-17(19(23-20)21-12-13-8-4-2-5-9-13)24(26)16(18(15)25)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,21,22,23)

Standard InChI Key:  OXUMHAYBHOACHD-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: 376.44

Molecular Weight (Monoisotopic): 376.0994

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 80.95

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.19

CX Basic pKa: 0.28

CX LogP: 2.08

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.32

Np Likeness Score: -0.75

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