ID: ALA3431430

Max Phase: Preclinical

Molecular Formula: C14H10N2O

Molecular Weight: 222.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1nccc2ccc(-c3ccncc3)cc12

Standard InChI:  InChI=1S/C14H10N2O/c17-14-13-9-12(10-3-6-15-7-4-10)2-1-11(13)5-8-16-14/h1-9H,(H,16,17)

Standard InChI Key:  RFLWKIUUHREFSC-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: 222.25

Molecular Weight (Monoisotopic): 222.0793

AlogP: 3.00

#Rotatable Bonds: 1

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa: 5.04

CX LogP: 2.47

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.38

References

1. Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin.. GSK Tres Cantos Anti-Kinetoplastid Screening (TCAKS) Data.,  [10.6019/CHEMBL3430912]

Source

Source(1):

• GSK Kinetoplastid Screening