ID: ALA2093735

Max Phase: Preclinical

Molecular Formula: C20H18N2O5S2

Molecular Weight: 430.51

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81255
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc(S(=O)(=O)CC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1

Standard InChI:  InChI=1S/C20H18N2O5S2/c1-27-14-7-9-15(10-8-14)29(25,26)12-18(23)22-20-16(19(21)24)11-17(28-20)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,21,24)(H,22,23)

Standard InChI Key:  IXTHGTAPACLQNL-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: 430.51

Molecular Weight (Monoisotopic): 430.0657

AlogP: 2.94

#Rotatable Bonds: 7

Polar Surface Area: 115.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.69

CX Basic pKa:

CX LogP: 3.12

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.59

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