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6-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-methylbenzofuran-4-carboxamide ID: ALA4170753
Chembl Id: CHEMBL4170753
PubChem CID: 135332273
Max Phase: Preclinical
Molecular Formula: C25H31N3O5
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
Standard InChI: InChI=1S/C25H31N3O5/c1-5-28(17-6-9-32-10-7-17)20-13-22-18(8-11-33-22)23(16(20)3)25(30)26-14-19-21(31-4)12-15(2)27-24(19)29/h8,11-13,17H,5-7,9-10,14H2,1-4H3,(H,26,30)(H,27,29)
Standard InChI Key: IBJQZJITWHHCOE-UHFFFAOYSA-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: 453.54Molecular Weight (Monoisotopic): 453.2264AlogP: 3.68#Rotatable Bonds: 7Polar Surface Area: 96.80Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.15CX Basic pKa: 3.43CX LogP: 1.71CX LogD: 1.71Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.57Np Likeness Score: -0.62
References 1. Lu B, Shen X, Zhang L, Liu D, Zhang C, Cao J, Shen R, Zhang J, Wang D, Wan H, Xu Z, Ho MH, Zhang M, Zhang L, He F, Tao W.. (2018) Discovery of EBI-2511: A Highly Potent and Orally Active EZH2 Inhibitor for the Treatment of Non-Hodgkin's Lymphoma., 9 (2): [PMID:29456795 ] [10.1021/acsmedchemlett.7b00437 ]