ID: ALA2310951

Max Phase: Preclinical

Molecular Formula: C24H27N2O3+

Molecular Weight: 391.49

Molecule Type: Small molecule

Representations

Synonyms (1): TDR76588
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1

Standard InChI:  InChI=1S/C24H27N2O3/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19/h7-14,16H,3-6,15,17H2,1-2H3/q+1

Standard InChI Key:  QBCBXGNZPXWAHB-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: 391.49

Molecular Weight (Monoisotopic): 391.2016

AlogP: 4.07

#Rotatable Bonds: 6

Polar Surface Area: 44.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.65

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