ID: ALA2093742

Max Phase: Preclinical

Molecular Formula: C18H19N5O5S

Molecular Weight: 417.45

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81299
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)C1

Standard InChI:  InChI=1S/C18H19N5O5S/c1-12-3-2-10-23(11-12)29(25,26)14-6-4-13(5-7-14)16(24)20-18-22-21-17(27-18)15-8-9-19-28-15/h4-9,12H,2-3,10-11H2,1H3,(H,20,22,24)

Standard InChI Key:  ZYBNLQYWKQDCSC-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: 417.45

Molecular Weight (Monoisotopic): 417.1107

AlogP: 2.40

#Rotatable Bonds: 5

Polar Surface Area: 131.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.18

CX Basic pKa:

CX LogP: 1.31

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -2.36

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