ID: ALA2093833

Max Phase: Preclinical

Molecular Formula: C21H22N6O3

Molecular Weight: 406.45

Molecule Type: Small molecule

Representations

Synonyms (1): TDR82719
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1

Standard InChI:  InChI=1S/C21H22N6O3/c1-14-3-2-4-15(11-14)22-19-24-20(26-21(25-19)27-7-9-28-10-8-27)23-16-5-6-17-18(12-16)30-13-29-17/h2-6,11-12H,7-10,13H2,1H3,(H2,22,23,24,25,26)

Standard InChI Key:  ZPUBNRFSFIVYSP-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: 406.45

Molecular Weight (Monoisotopic): 406.1753

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 93.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa: 5.89

CX LogP: 4.80

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.49

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