ID: ALA3137656

Max Phase: Preclinical

Molecular Formula: C20H16F3N5O

Molecular Weight: 399.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(CCNc2cn3c(-c4ccc(OC(F)F)cc4)nnc3cn2)cc1

Standard InChI:  InChI=1S/C20H16F3N5O/c21-15-5-1-13(2-6-15)9-10-24-17-12-28-18(11-25-17)26-27-19(28)14-3-7-16(8-4-14)29-20(22)23/h1-8,11-12,20,24H,9-10H2

Standard InChI Key:  GVXYAEXVJYZTBB-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: 399.38

Molecular Weight (Monoisotopic): 399.1307

AlogP: 4.19

#Rotatable Bonds: 7

Polar Surface Area: 64.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.76

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.80

References

1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org,  [10.6019/CHEMBL3137547]

2. Tse EG, Aithani L, Anderson M, Cardoso-Silva J, Cincilla G, Conduit GJ, Galushka M, Guan D, Hallyburton I, Irwin BWJ, Kirk K, Lehane AM, Lindblom JCR, Lui R, Matthews S, McCulloch J, Motion A, Ng HL, Öeren M, Robertson MN, Spadavecchio V, Tatsis VA, van Hoorn WP, Wade AD, Whitehead TM, Willis P, Todd MH..  (2021)  An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials.,  64  (22.0): [PMID:34748707] [10.1021/acs.jmedchem.1c00313]

Source

Source(2):

• Scientific Literature
• Open Source Malaria Screening