4-((1-(2-chlorobenzyl)-2-oxo-1,2-dihydropyridin-4-yloxy)methyl)benzonitrile

ID: ALA403703

Chembl Id: CHEMBL403703

PubChem CID: 44449701

Max Phase: Preclinical

Molecular Formula: C20H15ClN2O2

Molecular Weight: 350.81

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(COc2ccn(Cc3ccccc3Cl)c(=O)c2)cc1

Standard InChI:  InChI=1S/C20H15ClN2O2/c21-19-4-2-1-3-17(19)13-23-10-9-18(11-20(23)24)25-14-16-7-5-15(12-22)6-8-16/h1-11H,13-14H2

Standard InChI Key:  HXAFECGSNVCNLM-UHFFFAOYSA-N

Associated Targets(non-human)

fabI Enoyl-[acyl-carrier-protein] reductase [NADH] (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus anthracis (2936 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 350.81Molecular Weight (Monoisotopic): 350.0822AlogP: 4.00#Rotatable Bonds: 5
Polar Surface Area: 55.02Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.86CX LogD: 3.86
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.70Np Likeness Score: -1.64

References

1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP..  (2008)  Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase.,  18  (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004]

Source