ID: ALA2448751

Max Phase: Preclinical

Molecular Formula: C18H15FN4O2S2

Molecular Weight: 402.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N(Cc1cnc[nH]1)c1cc(F)cc(-c2nc3ccccc3s2)c1

Standard InChI:  InChI=1S/C18H15FN4O2S2/c1-27(24,25)23(10-14-9-20-11-21-14)15-7-12(6-13(19)8-15)18-22-16-4-2-3-5-17(16)26-18/h2-9,11H,10H2,1H3,(H,20,21)

Standard InChI Key:  FSAVSSXXRZVCCT-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: 402.48

Molecular Weight (Monoisotopic): 402.0620

AlogP: 3.79

#Rotatable Bonds: 5

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 6.60

CX LogP: 2.40

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -2.13

References

1. Martine Keenan, Paul W. Alexander, Jason H Chaplin, Michael J Abbott, Hugo Diao, Zhisen Wang, Wayne M Best, Catherine J Perez, Scott MJ Cornwall, Sarah K Keatley, RC Andrew Thompson, Susan A Charman, Karen L White, Eileen Ryan, Gong Chen, Jean-Robert Ioset, Thomas W von Geldern, Eric Chatelain. Selection and optimization of hits from a high-throughput phenotypic screen against Trypanosoma cruzi. Exported from HEOS 25-Oct-2013. See also related datasets CHEMBL3137440 and CHEMBL3137386.,  [10.6019/CHEMBL2448688]

Source

Source(1):

• Drugs for Neglected Diseases Initiative (DNDi)