ID: ALA2448749

Max Phase: Preclinical

Molecular Formula: C24H23N5O

Molecular Weight: 397.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1

Standard InChI:  InChI=1S/C24H23N5O/c1-17(2)12-18-8-9-22(29-11-10-25-16-29)21(13-18)28-24(30)20-14-26-23(27-15-20)19-6-4-3-5-7-19/h3-11,13-17H,12H2,1-2H3,(H,28,30)

Standard InChI Key:  SUFDFEVPXYMBPP-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: 397.48

Molecular Weight (Monoisotopic): 397.1903

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.02

CX LogP: 4.81

CX LogD: 4.79

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.60

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)