ID: ALA2093817

Max Phase: Preclinical

Molecular Formula: C20H14ClFN4O2

Molecular Weight: 396.81

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82309
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)Nc3ccc(F)c(Cl)c3)c(=O)c12

Standard InChI:  InChI=1S/C20H14ClFN4O2/c1-11-17-18(27)14(20(28)24-12-7-8-16(22)15(21)9-12)10-23-19(17)26(25-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,23,27)(H,24,28)

Standard InChI Key:  KGWUZNRAFAMZPE-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: 396.81

Molecular Weight (Monoisotopic): 396.0789

AlogP: 4.07

#Rotatable Bonds: 3

Polar Surface Area: 79.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.41

CX Basic pKa:

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -2.04

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