ID: ALA3492455

Max Phase: Preclinical

Molecular Formula: C18H23FN4O

Molecular Weight: 330.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCN(CCNC(=O)c2ccn(-c3ccc(F)cc3)n2)CC1

Standard InChI:  InChI=1S/C18H23FN4O/c1-14-6-10-22(11-7-14)13-9-20-18(24)17-8-12-23(21-17)16-4-2-15(19)3-5-16/h2-5,8,12,14H,6-7,9-11,13H2,1H3,(H,20,24)

Standard InChI Key:  IVMYEOAKBLJKSJ-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: 330.41

Molecular Weight (Monoisotopic): 330.1856

AlogP: 2.47

#Rotatable Bonds: 5

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.18

CX LogP: 2.82

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.92

Np Likeness Score: -2.49

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