ID: ALA2093749

Max Phase: Preclinical

Molecular Formula: C23H20N4O2S2

Molecular Weight: 448.57

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81448
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccc2nc(-c3ccc(NC(=O)CC4CSc5nc(C)cc(=O)n54)cc3)sc2c1

Standard InChI:  InChI=1S/C23H20N4O2S2/c1-13-3-8-18-19(9-13)31-22(26-18)15-4-6-16(7-5-15)25-20(28)11-17-12-30-23-24-14(2)10-21(29)27(17)23/h3-10,17H,11-12H2,1-2H3,(H,25,28)

Standard InChI Key:  XRDOOCSTOZPZLZ-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: 448.57

Molecular Weight (Monoisotopic): 448.1028

AlogP: 4.81

#Rotatable Bonds: 4

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.65

CX Basic pKa: 2.25

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -2.16

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