5-chloro-N-(1-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)ethyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzamide

ID: ALA3769797

Chembl Id: CHEMBL3769797

PubChem CID: 90151058

Max Phase: Preclinical

Molecular Formula: C24H32ClN3O3

Molecular Weight: 445.99

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(c1cc(Cl)cc(C(=O)NC(C)c2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C24H32ClN3O3/c1-6-28(19-7-9-31-10-8-19)21-13-18(25)12-20(16(21)4)23(29)27-17(5)22-14(2)11-15(3)26-24(22)30/h11-13,17,19H,6-10H2,1-5H3,(H,26,30)(H,27,29)

Standard InChI Key:  RQDRDIYESFOMDE-UHFFFAOYSA-N

Associated Targets(Human)

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 445.99Molecular Weight (Monoisotopic): 445.2132AlogP: 4.45#Rotatable Bonds: 6
Polar Surface Area: 74.43Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.04CX Basic pKa: 3.01CX LogP: 3.10CX LogD: 3.10
Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.69Np Likeness Score: -1.18

References

1. Kuntz KW, Campbell JE, Keilhack H, Pollock RM, Knutson SK, Porter-Scott M, Richon VM, Sneeringer CJ, Wigle TJ, Allain CJ, Majer CR, Moyer MP, Copeland RA, Chesworth R..  (2016)  The Importance of Being Me: Magic Methyls, Methyltransferase Inhibitors, and the Discovery of Tazemetostat.,  59  (4): [PMID:26769278] [10.1021/acs.jmedchem.5b01501]

Source