ID: ALA2093831

Max Phase: Preclinical

Molecular Formula: C21H20ClFN6O2

Molecular Weight: 442.88

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82697
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)c1cccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1

Standard InChI:  InChI=1S/C21H20ClFN6O2/c1-13(30)14-3-2-4-15(11-14)24-19-26-20(25-16-5-6-18(23)17(22)12-16)28-21(27-19)29-7-9-31-10-8-29/h2-6,11-12H,7-10H2,1H3,(H2,24,25,26,27,28)

Standard InChI Key:  MCFMPYWBLOBKSF-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: 442.88

Molecular Weight (Monoisotopic): 442.1320

AlogP: 4.19

#Rotatable Bonds: 6

Polar Surface Area: 92.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.22

CX Basic pKa: 5.77

CX LogP: 4.97

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.89

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