ID: ALA2093748

Max Phase: Preclinical

Molecular Formula: C24H25N3O2S

Molecular Weight: 419.55

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81447
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(=O)n2c(n1)SCC2CC(=O)NCCC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C24H25N3O2S/c1-17-14-23(29)27-20(16-30-24(27)26-17)15-22(28)25-13-12-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20-21H,12-13,15-16H2,1H3,(H,25,28)

Standard InChI Key:  RZJMZKKFGYISOZ-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: 419.55

Molecular Weight (Monoisotopic): 419.1667

AlogP: 3.93

#Rotatable Bonds: 7

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:

CX Basic pKa: 0.59

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.11

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