ID: ALA2093832

Max Phase: Preclinical

Molecular Formula: C21H24N6O3

Molecular Weight: 408.46

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82718
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc(Nc2nc(Nc3ccccc3OC)nc(N3CCOCC3)n2)cc1

Standard InChI:  InChI=1S/C21H24N6O3/c1-28-16-9-7-15(8-10-16)22-19-24-20(23-17-5-3-4-6-18(17)29-2)26-21(25-19)27-11-13-30-14-12-27/h3-10H,11-14H2,1-2H3,(H2,22,23,24,25,26)

Standard InChI Key:  OVORPEYQMNJTEM-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: 408.46

Molecular Weight (Monoisotopic): 408.1910

AlogP: 3.21

#Rotatable Bonds: 7

Polar Surface Area: 93.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 5.75

CX LogP: 4.35

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.44

References

1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening,  [10.6019/CHEMBL2093137]

Source

Source(1):

• WHO-TDR Malaria Screening