ID: ALA603637

Max Phase: Preclinical

Molecular Formula: C18H19N5O2

Molecular Weight: 337.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N2CCCCCC2)nc2c1[N+]([O-])=C(c1ccccc1)C2=O

Standard InChI:  InChI=1S/C18H19N5O2/c19-17-15-13(20-18(21-17)22-10-6-1-2-7-11-22)16(24)14(23(15)25)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H2,19,20,21)

Standard InChI Key:  VSZJVZXYPUBBHV-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: 337.38

Molecular Weight (Monoisotopic): 337.1539

AlogP: 2.27

#Rotatable Bonds: 2

Polar Surface Area: 98.18

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.17

CX Basic pKa: 3.30

CX LogP: 0.72

CX LogD: 2.08

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -0.53

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