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(E)-N-Adamantan-1-yl-3-(3-bromo-4-hydroxy-5-methoxy-phenyl)-acrylamide ID: ALA3326864
Chembl Id: CHEMBL3326864
PubChem CID: 118711951
Max Phase: Preclinical
Molecular Formula: C20H24BrNO3
Molecular Weight: 406.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc(Br)c1O
Standard InChI: InChI=1S/C20H24BrNO3/c1-25-17-8-12(7-16(21)19(17)24)2-3-18(23)22-20-9-13-4-14(10-20)6-15(5-13)11-20/h2-3,7-8,13-15,24H,4-6,9-11H2,1H3,(H,22,23)/b3-2+
Standard InChI Key: NXIJIJPNKJBKJS-NSCUHMNNSA-N
Associated Targets(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: 406.32Molecular Weight (Monoisotopic): 405.0940AlogP: 4.26#Rotatable Bonds: 4Polar Surface Area: 58.56Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.59CX Basic pKa: ┄CX LogP: 3.95CX LogD: 3.92Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.74Np Likeness Score: -0.07
References 1. Chen HZ, Chen YB, Lv YP, Zeng F, Zhang J, Zhou YL, Li HB, Chen LF, Zhou BJ, Gao JR, Xia CN.. (2014) Synthesis and antitumor activity of feruloyl and caffeoyl derivatives., 24 (18): [PMID:25160837 ] [10.1016/j.bmcl.2014.08.024 ]