ID: ALA3489792

Max Phase: Preclinical

Molecular Formula: C16H16N6O2

Molecular Weight: 324.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2

Standard InChI:  InChI=1S/C16H16N6O2/c1-21-15(23)8-11-9-22(7-5-12(11)19-21)10-14-18-16(20-24-14)13-4-2-3-6-17-13/h2-4,6,8H,5,7,9-10H2,1H3

Standard InChI Key:  RAKWPYDVJOTNKO-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: 324.34

Molecular Weight (Monoisotopic): 324.1335

AlogP: 0.78

#Rotatable Bonds: 3

Polar Surface Area: 89.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.09

CX LogP: 0.96

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -2.46

References

1. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]

2. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

4. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  6  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]

Source

Source(2):

• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data