ID: ALA3490594

Max Phase: Preclinical

Molecular Formula: C15H22N6O2

Molecular Weight: 318.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NC(=O)CNC2CCc3nc(C(C)C)nn3C2)no1

Standard InChI:  InChI=1S/C15H22N6O2/c1-9(2)15-18-13-5-4-11(8-21(13)19-15)16-7-14(22)17-12-6-10(3)23-20-12/h6,9,11,16H,4-5,7-8H2,1-3H3,(H,17,20,22)

Standard InChI Key:  OWFZNLZMSPNSCJ-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: 318.38

Molecular Weight (Monoisotopic): 318.1804

AlogP: 1.24

#Rotatable Bonds: 5

Polar Surface Area: 97.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.12

CX Basic pKa: 7.97

CX LogP: 1.17

CX LogD: 0.75

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -2.14

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