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(E)-N-Adamantan-1-yl-3-(4-hydroxy-3-methoxy-5-nitro-phenyl)-acrylamide ID: ALA3326861
Chembl Id: CHEMBL3326861
PubChem CID: 118711948
Max Phase: Preclinical
Molecular Formula: C20H24N2O5
Molecular Weight: 372.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc([N+](=O)[O-])c1O
Standard InChI: InChI=1S/C20H24N2O5/c1-27-17-8-12(7-16(19(17)24)22(25)26)2-3-18(23)21-20-9-13-4-14(10-20)6-15(5-13)11-20/h2-3,7-8,13-15,24H,4-6,9-11H2,1H3,(H,21,23)/b3-2+
Standard InChI Key: NWYIDJOYVCHQPD-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: 372.42Molecular Weight (Monoisotopic): 372.1685AlogP: 3.41#Rotatable Bonds: 5Polar Surface Area: 101.70Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.44CX Basic pKa: ┄CX LogP: 3.12CX LogD: 2.84Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.47Np Likeness Score: -0.48
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 ]