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SID56436735 ID: ALA1590352
Chembl Id: CHEMBL1590352
PubChem CID: 2111752
Max Phase: Preclinical
Molecular Formula: C13H9F2NO
Molecular Weight: 233.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1ccc(F)c(F)c1)c1ccccc1
Standard InChI: InChI=1S/C13H9F2NO/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)
Standard InChI Key: JVJSEEQCLKBMRR-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 233.22Molecular Weight (Monoisotopic): 233.0652AlogP: 3.22#Rotatable Bonds: 2Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 1HBD: 1#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.35CX LogD: 3.35Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.85Np Likeness Score: -2.09
References 1. PubChem BioAssay data set, 2. Kanyanta M, Lengwe C, Mambwe D, Francisco KR, Liu LJ, Uli Sun Y, Amarasinghe DK, Caffrey CR, Mubanga Cheuka P.. (2023) Activity of N-phenylbenzamide analogs against the neglected disease pathogen, Schistosoma mansoni., 82 [PMID:36736493 ] [10.1016/j.bmcl.2023.129164 ]
