ID: ALA2093829

Max Phase: Preclinical

Molecular Formula: C21H19F3N2O2

Molecular Weight: 388.39

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82543
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C21H19F3N2O2/c22-21(23,24)16-5-1-3-15(11-16)19(27)25-17-9-8-13-4-2-10-26(18(13)12-17)20(28)14-6-7-14/h1,3,5,8-9,11-12,14H,2,4,6-7,10H2,(H,25,27)

Standard InChI Key:  IRBWYXCDVGKNEN-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: 388.39

Molecular Weight (Monoisotopic): 388.1399

AlogP: 4.65

#Rotatable Bonds: 3

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.83

Np Likeness Score: -1.89

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