ID: ALA2093733

Max Phase: Preclinical

Molecular Formula: C16H13FN2O2S2

Molecular Weight: 348.42

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81212
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(Nc1nc(CSCc2ccc(F)cc2)cs1)c1ccco1

Standard InChI:  InChI=1S/C16H13FN2O2S2/c17-12-5-3-11(4-6-12)8-22-9-13-10-23-16(18-13)19-15(20)14-2-1-7-21-14/h1-7,10H,8-9H2,(H,18,19,20)

Standard InChI Key:  XGMRDKQRHDOTOJ-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: 348.42

Molecular Weight (Monoisotopic): 348.0402

AlogP: 4.56

#Rotatable Bonds: 6

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.00

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -2.73

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