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N-[(E)-2-Chloro-2-phenyl-1-(piperidine-1-carbonyl)-vinyl]-4-methoxy-benzamide ID: ALA91343
Chembl Id: CHEMBL91343
PubChem CID: 3002800
Max Phase: Preclinical
Molecular Formula: C22H23ClN2O3
Molecular Weight: 398.89
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C(=O)N/C(C(=O)N2CCCCC2)=C(/Cl)c2ccccc2)cc1
Standard InChI: InChI=1S/C22H23ClN2O3/c1-28-18-12-10-17(11-13-18)21(26)24-20(19(23)16-8-4-2-5-9-16)22(27)25-14-6-3-7-15-25/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,24,26)/b20-19+
Standard InChI Key: RLJHHJUZMDZDJC-FMQUCBEESA-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: 398.89Molecular Weight (Monoisotopic): 398.1397AlogP: 4.05#Rotatable Bonds: 5Polar Surface Area: 58.64Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.19CX Basic pKa: ┄CX LogP: 3.14CX LogD: 3.14Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.77Np Likeness Score: -0.89
References 1. Perni RB, Conway SC, Ladner SK, Zaifert K, Otto MJ, King RW.. (2000) Phenylpropenamide derivatives as inhibitors of hepatitis B virus replication., 10 (23): [PMID:11128652 ] [10.1016/s0960-894x(00)00544-8 ]