ID: ALA347380

Max Phase: Preclinical

Molecular Formula: C11H12N4O

Molecular Weight: 216.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(O)cc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C11H12N4O/c12-11-14-9(6-10(16)15-11)13-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15,16)

Standard InChI Key:  AMUUMZBZKZBKPH-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: 216.24

Molecular Weight (Monoisotopic): 216.1011

AlogP: 1.38

#Rotatable Bonds: 3

Polar Surface Area: 84.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 3.26

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: -1.26

References

1. Trantolo DJ, Wright GE, Brown NC..  (1986)  Inhibitors of Bacillus subtilis DNA polymerase III. Influence of modifications in the pyrimidine ring of anilino- and (benzylamino)pyrimidines.,  29  (5): [PMID:3084785] [10.1021/jm00155a016]

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• Scientific Literature
• MMV Malaria HGL