ID: ALA3137478

Max Phase: Preclinical

Molecular Formula: C25H20F3N5

Molecular Weight: 447.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1

Standard InChI:  InChI=1S/C25H20F3N5/c26-25(27,28)20-5-8-24(19(14-20)16-30)32-12-9-22(10-13-32)33(23-2-1-11-31-17-23)21-6-3-18(15-29)4-7-21/h1-8,11,14,17,22H,9-10,12-13H2

Standard InChI Key:  GHLSQUADCCTQEL-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: 447.46

Molecular Weight (Monoisotopic): 447.1671

AlogP: 5.65

#Rotatable Bonds: 4

Polar Surface Area: 66.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.36

CX LogP: 4.93

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.53

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. DNDi T. cruzi fenarimol series dataset from which preclinical candidate EPL-BS0967 was identified (see also related datasets: CHEMBL3137386 and CHEMBL2448688),  [10.6019/CHEMBL3137440]

Source

Source(1):

• Drugs for Neglected Diseases Initiative (DNDi)