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(E)-3-hydroxyphenethyl 3-(4'-hydroxy-3'-methoxyphenyl)acrylate ID: ALA3628210
Chembl Id: CHEMBL3628210
PubChem CID: 122193251
Max Phase: Preclinical
Molecular Formula: C18H18O5
Molecular Weight: 314.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
Standard InChI: InChI=1S/C18H18O5/c1-22-17-12-14(5-7-16(17)20)6-8-18(21)23-10-9-13-3-2-4-15(19)11-13/h2-8,11-12,19-20H,9-10H2,1H3/b8-6+
Standard InChI Key: QBAURLSDGDQXQA-SOFGYWHQSA-N
Associated Targets(Human) 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: 314.34Molecular Weight (Monoisotopic): 314.1154AlogP: 2.91#Rotatable Bonds: 6Polar Surface Area: 75.99Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.32CX Basic pKa: ┄CX LogP: 3.76CX LogD: 3.76Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.63Np Likeness Score: 0.71
References 1. Maresca A, Akyuz G, Osman SM, AlOthman Z, Supuran CT.. (2015) Inhibition of mammalian carbonic anhydrase isoforms I-XIV with a series of phenolic acid esters., 23 (22): [PMID:26498394 ] [10.1016/j.bmc.2015.10.014 ]
