ID: ALA2093144

Max Phase: Preclinical

Molecular Formula: C14H11Cl2N3O2S

Molecular Weight: 356.23

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81438
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(CC1CSc2nccc(=O)n21)Nc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C14H11Cl2N3O2S/c15-10-2-1-8(5-11(10)16)18-12(20)6-9-7-22-14-17-4-3-13(21)19(9)14/h1-5,9H,6-7H2,(H,18,20)

Standard InChI Key:  POADLHMZKWIBDJ-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: 356.23

Molecular Weight (Monoisotopic): 354.9949

AlogP: 3.23

#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: 13.81

CX Basic pKa:

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -2.01

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