3-fluoro-4-(2-hydroxyphenoxy)benzamide

ID: ALA2398664

Chembl Id: CHEMBL2398664

Cas Number: 1184066-84-9

PubChem CID: 56828587

Max Phase: Preclinical

Molecular Formula: C13H10FNO3

Molecular Weight: 247.22

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(Oc2ccccc2O)c(F)c1

Standard InChI:  InChI=1S/C13H10FNO3/c14-9-7-8(13(15)17)5-6-11(9)18-12-4-2-1-3-10(12)16/h1-7,16H,(H2,15,17)

Standard InChI Key:  QPRLDDUZJVXUMF-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

fabI Enoyl-[acyl-carrier-protein] reductase [NADH] (33 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: 247.22Molecular Weight (Monoisotopic): 247.0645AlogP: 2.42#Rotatable Bonds: 3
Polar Surface Area: 72.55Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.42CX Basic pKa: CX LogP: 2.16CX LogD: 2.12
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.87Np Likeness Score: -0.78

References

1. Hu X, Compton JR, Abdulhameed MD, Marchand CL, Robertson KL, Leary DH, Jadhav A, Hershfield JR, Wallqvist A, Friedlander AM, Legler PM..  (2013)  3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening.,  56  (13): [PMID:23815100] [10.1021/jm4001242]

Source