ID: ALA2093743

Max Phase: Preclinical

Molecular Formula: C16H19N3O

Molecular Weight: 269.35

Molecule Type: Small molecule

Representations

Synonyms (1): TDR81363
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(NCCC1=CCCCC1)c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C16H19N3O/c20-16(17-11-10-12-6-2-1-3-7-12)15-13-8-4-5-9-14(13)18-19-15/h4-6,8-9H,1-3,7,10-11H2,(H,17,20)(H,18,19)

Standard InChI Key:  PQJHWBIJOPHGGE-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: 269.35

Molecular Weight (Monoisotopic): 269.1528

AlogP: 3.18

#Rotatable Bonds: 4

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.98

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -1.36

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