ID: ALA2093736

Max Phase: Preclinical

Molecular Formula: C20H14N2O3S

Molecular Weight: 362.41

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81257
Synonyms from Alternative Forms(1):

Canonical SMILES:  NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C20H14N2O3S/c21-18(23)14-11-17(12-6-2-1-3-7-12)26-20(14)22-19(24)16-10-13-8-4-5-9-15(13)25-16/h1-11H,(H2,21,23)(H,22,24)

Standard InChI Key:  QJJIINAWNVDFPV-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: 362.41

Molecular Weight (Monoisotopic): 362.0725

AlogP: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 85.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.57

CX Basic pKa:

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.29

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