ID: ALA2093830

Max Phase: Preclinical

Molecular Formula: C21H25N5O2

Molecular Weight: 379.46

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82677
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c(-n2nc(C)cc2C)n1

Standard InChI:  InChI=1S/C21H25N5O2/c1-5-6-18-12-20(28)25(21(23-18)26-16(4)11-15(3)24-26)13-19(27)22-17-9-7-14(2)8-10-17/h7-12H,5-6,13H2,1-4H3,(H,22,27)

Standard InChI Key:  BDIGBIJQJHRBTJ-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: 379.46

Molecular Weight (Monoisotopic): 379.2008

AlogP: 2.95

#Rotatable Bonds: 6

Polar Surface Area: 81.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.19

CX Basic pKa: 2.54

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -2.35

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