ID: ALA2093823

Max Phase: Preclinical

Molecular Formula: C22H19N3OS2

Molecular Weight: 405.55

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82349
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(CCSc1ccccc1)N(Cc1ccccn1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C22H19N3OS2/c26-21(13-15-27-18-9-2-1-3-10-18)25(16-17-8-6-7-14-23-17)22-24-19-11-4-5-12-20(19)28-22/h1-12,14H,13,15-16H2

Standard InChI Key:  JZTKHJASCDUUSU-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: 405.55

Molecular Weight (Monoisotopic): 405.0970

AlogP: 5.41

#Rotatable Bonds: 7

Polar Surface Area: 46.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.12

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -2.51

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