ID: ALA2093747

Max Phase: Preclinical

Molecular Formula: C16H11F6N3O2S

Molecular Weight: 423.34

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81439
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(CC1CSc2nccc(=O)n21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H11F6N3O2S/c17-15(18,19)8-3-9(16(20,21)22)5-10(4-8)24-12(26)6-11-7-28-14-23-2-1-13(27)25(11)14/h1-5,11H,6-7H2,(H,24,26)

Standard InChI Key:  GXFBCWAFFLZNRM-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: 423.34

Molecular Weight (Monoisotopic): 423.0476

AlogP: 3.96

#Rotatable Bonds: 3

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.64

CX Basic pKa: 0.15

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -1.58

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