The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
N-(3-(benzyl(methyl)amino)-3-oxopropyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide ID: ALA5206794
Chembl Id: CHEMBL5206794
PubChem CID: 168296996
Max Phase: Preclinical
Molecular Formula: C21H19F3N4O3
Molecular Weight: 432.40
Associated Items:
Names and Identifiers Canonical SMILES: CN(Cc1ccccc1)C(=O)CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1
Standard InChI: InChI=1S/C21H19F3N4O3/c1-28(13-14-6-3-2-4-7-14)17(29)10-11-25-19(30)16-9-5-8-15(12-16)18-26-20(31-27-18)21(22,23)24/h2-9,12H,10-11,13H2,1H3,(H,25,30)
Standard InChI Key: NZNWZTLJECWQQE-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 432.40Molecular Weight (Monoisotopic): 432.1409AlogP: 3.53#Rotatable Bonds: 7Polar Surface Area: 88.33Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.56CX LogD: 3.56Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.62Np Likeness Score: -1.94
References 1. Turkman N, Liu D, Pirola I.. (2022) Design, synthesis, biochemical evaluation, radiolabeling and in vivo imaging with high affinity class-IIa histone deacetylase inhibitor for molecular imaging and targeted therapy., 228 [PMID:34875522 ] [10.1016/j.ejmech.2021.114011 ]