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(Z)-N-(2-Acetylphenyl)-3-phenylacrylamide ID: ALA3935227
Chembl Id: CHEMBL3935227
PubChem CID: 93031647
Max Phase: Preclinical
Molecular Formula: C17H15NO2
Molecular Weight: 265.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)c1ccccc1NC(=O)/C=C\c1ccccc1
Standard InChI: InChI=1S/C17H15NO2/c1-13(19)15-9-5-6-10-16(15)18-17(20)12-11-14-7-3-2-4-8-14/h2-12H,1H3,(H,18,20)/b12-11-
Standard InChI Key: MJBHMIDHYIBRTA-QXMHVHEDSA-N
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: 265.31Molecular Weight (Monoisotopic): 265.1103AlogP: 3.54#Rotatable Bonds: 4Polar Surface Area: 46.17Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.48CX Basic pKa: ┄CX LogP: 3.78CX LogD: 3.78Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.68Np Likeness Score: -0.65
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 ]