N-(2-Acetylphenyl)-4-fluorobenzamide

ID: ALA3939786

Chembl Id: CHEMBL3939786

Cas Number: 79498-51-4

PubChem CID: 3455797

Max Phase: Preclinical

Molecular Formula: C15H12FNO2

Molecular Weight: 257.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccccc1NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C15H12FNO2/c1-10(18)13-4-2-3-5-14(13)17-15(19)11-6-8-12(16)9-7-11/h2-9H,1H3,(H,17,19)

Standard InChI Key:  ITEQBSHURYLVEX-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

stxA Shiga toxin subunit A (82 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: 257.26Molecular Weight (Monoisotopic): 257.0852AlogP: 3.28#Rotatable Bonds: 3
Polar Surface Area: 46.17Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.42CX LogD: 3.42
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.86Np Likeness Score: -1.52

References

1. Chauhan V, Chaudhary D, Pathak U, Saxena N, Dhaked RK..  (2016)  In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin.,  59  (23): [PMID:27933947] [10.1021/acs.jmedchem.6b01517]

Source