ID: ALA2093819

Max Phase: Preclinical

Molecular Formula: C21H23N3OS

Molecular Weight: 365.50

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82341
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN(C)CCCN(C(=O)/C=C/c1ccccc1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C21H23N3OS/c1-23(2)15-8-16-24(20(25)14-13-17-9-4-3-5-10-17)21-22-18-11-6-7-12-19(18)26-21/h3-7,9-14H,8,15-16H2,1-2H3/b14-13+

Standard InChI Key:  CEIQDGGVIWXZKW-BUHFOSPRSA-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: 365.50

Molecular Weight (Monoisotopic): 365.1562

AlogP: 4.29

#Rotatable Bonds: 7

Polar Surface Area: 36.44

Molecular Species: BASE

HBA: 4

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: 4.34

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.66

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