ID: ALA2093820

Max Phase: Preclinical

Molecular Formula: C17H18BrN3OS2

Molecular Weight: 424.39

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82342
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C17H18BrN3OS2/c1-20(2)10-5-11-21(16(22)14-8-9-15(18)23-14)17-19-12-6-3-4-7-13(12)24-17/h3-4,6-9H,5,10-11H2,1-2H3

Standard InChI Key:  PMXLVPHDVKWJBM-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: 424.39

Molecular Weight (Monoisotopic): 423.0075

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 36.44

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.30

CX LogP: 4.68

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -2.48

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