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3-benzamido-N-(2-ethylphenyl)benzamide ID: ALA5201126
Chembl Id: CHEMBL5201126
Cas Number: 600125-11-9
PubChem CID: 3470140
Max Phase: Preclinical
Molecular Formula: C22H20N2O2
Molecular Weight: 344.41
Associated Items:
Names and Identifiers Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C22H20N2O2/c1-2-16-9-6-7-14-20(16)24-22(26)18-12-8-13-19(15-18)23-21(25)17-10-4-3-5-11-17/h3-15H,2H2,1H3,(H,23,25)(H,24,26)
Standard InChI Key: MRIKKSSTVCDDDZ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 344.41Molecular Weight (Monoisotopic): 344.1525AlogP: 4.75#Rotatable Bonds: 5Polar Surface Area: 58.20Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 5.12CX LogD: 5.12Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: -1.36
References 1. Arévalo B, Bedoya M, Kiper AK, Vergara F, Ramírez D, Mazola Y, Bustos D, Zúñiga R, Cikutovic R, Cayo A, Rinné S, Ramirez-Apan MT, Sepúlveda FV, Cerda O, López-Collazo E, Decher N, Zúñiga L, Gutierrez M, González W.. (2022) Selective TASK-1 Inhibitor with a Defined Structure-Activity Relationship Reduces Cancer Cell Proliferation and Viability., 65 (22.0): [PMID:36378530 ] [10.1021/acs.jmedchem.1c00378 ]
