zeprumetostat   Click here for help

GtoPdb Ligand ID: 13512

Synonyms: compound 2 [WO2017084494] | compound Ia [WO2019091450]
Compound class: Synthetic organic
Comment: The chemical structure for zeprumetostat was obtained from WHO proposed INN list 131 (August 2024). The INN record describes the compound as an enhancer of zeste homolog 2 (EZH2) inhibitor and antineoplastic. The chemical structure is claimed in patent WO2017084494A1 [1]. Based on Hengrui's declared development pipeline, we predict that zeprumetostat is the INN for their EZH2 inhibitor clinical lead SHR2554.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 83.14
Molecular weight 548.72
XLogP 3.59
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CCC1=C(C=C2C(=C1C(=O)NCC3=C(C)C=C(C)NC3=O)C=C(CN4CCCCC4)O2)N(CC)C5CCOCC5
Isomeric SMILES CCC1=C(C2=C(C=C1N(CC)C3CCOCC3)OC(=C2)CN4CCCCC4)C(=O)NCC5=C(C=C(NC5=O)C)C
InChI InChI=1S/C32H44N4O4/c1-5-25-28(36(6-2)23-10-14-39-15-11-23)18-29-26(17-24(40-29)20-35-12-8-7-9-13-35)30(25)32(38)33-19-27-21(3)16-22(4)34-31(27)37/h16-18,23H,5-15,19-20H2,1-4H3,(H,33,38)(H,34,37)
InChI Key YLZVNQZYAYVUCW-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperidin-1-ylmethyl)-1-benzofuran-4-carboxamide
International Nonproprietary Names Click here for help
INN number INN
13165 zeprumetostat
Synonyms Click here for help
compound 2 [WO2017084494] | compound Ia [WO2019091450]
Database Links Click here for help
CAS Registry No. 2098545-98-1 (source: WHO INN record)
GtoPdb PubChem SID 500839922
PubChem CID 135332280
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UniChem Compound Search for chemical match using the InChIKey YLZVNQZYAYVUCW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YLZVNQZYAYVUCW-UHFFFAOYSA-N

Product suppliers

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MedChemExpress
EZH2-IN-15 (links to external site)
Cat. No. HY-153191