ID: ALA2093827

Max Phase: Preclinical

Molecular Formula: C19H16N2O3S3

Molecular Weight: 416.55

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82455
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CSc2ccccc2-3)c1

Standard InChI:  InChI=1S/C19H16N2O3S3/c1-2-27(23,24)13-7-5-6-12(10-13)18(22)21-19-20-17-14-8-3-4-9-15(14)25-11-16(17)26-19/h3-10H,2,11H2,1H3,(H,20,21,22)

Standard InChI Key:  OKQFWMKIQANKRR-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: 416.55

Molecular Weight (Monoisotopic): 416.0323

AlogP: 4.46

#Rotatable Bonds: 4

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.47

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -2.27

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