ID: ALA2093828

Max Phase: Preclinical

Molecular Formula: C22H27N3O2S2

Molecular Weight: 429.61

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82507
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3SC)nc12

Standard InChI:  InChI=1S/C22H27N3O2S2/c1-15-11-12-17(27-4)19-20(15)29-22(23-19)25(14-8-13-24(2)3)21(26)16-9-6-7-10-18(16)28-5/h6-7,9-12H,8,13-14H2,1-5H3

Standard InChI Key:  HXACIEMLSIKNOI-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: 429.61

Molecular Weight (Monoisotopic): 429.1545

AlogP: 4.93

#Rotatable Bonds: 8

Polar Surface Area: 45.67

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.30

CX LogP: 4.82

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.99

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