ID: ALA2448750

Max Phase: Preclinical

Molecular Formula: C18H15F2N3O

Molecular Weight: 327.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N(Cc1c[nH]cn1)c1ccc(-c2ccc(F)cc2)cc1F

Standard InChI:  InChI=1S/C18H15F2N3O/c1-12(24)23(10-16-9-21-11-22-16)18-7-4-14(8-17(18)20)13-2-5-15(19)6-3-13/h2-9,11H,10H2,1H3,(H,21,22)

Standard InChI Key:  MPGJKLBKGYIEDM-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: 327.33

Molecular Weight (Monoisotopic): 327.1183

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 6.24

CX LogP: 2.70

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.38

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)