ID: ALA2093824

Max Phase: Preclinical

Molecular Formula: C26H26N4O3S

Molecular Weight: 474.59

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82388
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C26H26N4O3S/c31-25(29-17-15-28(16-18-29)22-11-5-2-6-12-22)19-30-24-14-8-7-13-23(24)27-26(30)34(32,33)20-21-9-3-1-4-10-21/h1-14H,15-20H2

Standard InChI Key:  KRWRFWGIWOJIRA-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: 474.59

Molecular Weight (Monoisotopic): 474.1726

AlogP: 3.36

#Rotatable Bonds: 6

Polar Surface Area: 75.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.43

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.72

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