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N-[(E)-2-Chloro-2-(4-fluoro-phenyl)-1-(piperidine-1-carbonyl)-vinyl]-benzamide ID: ALA316351
Chembl Id: CHEMBL316351
PubChem CID: 3002787
Max Phase: Preclinical
Molecular Formula: C21H20ClFN2O2
Molecular Weight: 386.85
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(N/C(C(=O)N1CCCCC1)=C(/Cl)c1ccc(F)cc1)c1ccccc1
Standard InChI: InChI=1S/C21H20ClFN2O2/c22-18(15-9-11-17(23)12-10-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
Standard InChI Key: MMWRHTFZXPPOBE-VHEBQXMUSA-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: 386.85Molecular Weight (Monoisotopic): 386.1197AlogP: 4.18#Rotatable Bonds: 4Polar Surface Area: 49.41Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.12CX Basic pKa: ┄CX LogP: 3.44CX LogD: 3.44Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.80Np Likeness Score: -1.20
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 ]