ID: ALA2093702

Max Phase: Preclinical

Molecular Formula: C20H19FN2O3S2

Molecular Weight: 418.52

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81210
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccccc1OCC(=O)Nc1nc(CSCc2ccc(F)cc2)cs1

Standard InChI:  InChI=1S/C20H19FN2O3S2/c1-25-17-4-2-3-5-18(17)26-10-19(24)23-20-22-16(13-28-20)12-27-11-14-6-8-15(21)9-7-14/h2-9,13H,10-12H2,1H3,(H,22,23,24)

Standard InChI Key:  STLGRAIDULAFFV-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: 418.52

Molecular Weight (Monoisotopic): 418.0821

AlogP: 4.74

#Rotatable Bonds: 9

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.67

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -2.23

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