ID: ALA2093737

Max Phase: Preclinical

Molecular Formula: C20H16N2O4S

Molecular Weight: 380.43

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81258
Synonyms from Alternative Forms(1):

Canonical SMILES:  NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C20H16N2O4S/c21-19(24)14-10-17(13-4-2-1-3-5-13)27-20(14)22-18(23)9-12-6-7-15-16(8-12)26-11-25-15/h1-8,10H,9,11H2,(H2,21,24)(H,22,23)

Standard InChI Key:  DBOWFPMCYMCJAF-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: 380.43

Molecular Weight (Monoisotopic): 380.0831

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 90.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.69

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.10

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