EPZ015666   

GtoPdb Ligand ID: 8287

Synonyms: EPZ 015666 | EPZ-015666
Compound class: Synthetic organic
Comment: EPZ015666 is a first-in-class, potent, selective and orally bioavailable PRMT5 inhibitor. The pharmaceutical composition may comprise the hydrochloride salt. EPZ015666 is compound 166 in patent WO2014100719 [5].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 99.61
Molecular weight 383.2
XLogP -0.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(CN1CCc2c(C1)cccc2)CNC(=O)c1ncnc(c1)NC1COC1
Isomeric SMILES O[C@H](CN1CCc2c(C1)cccc2)CNC(=O)c1ncnc(c1)NC1COC1
InChI InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1
InChI Key ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
Synonyms
EPZ 015666 | EPZ-015666
Database Links
CAS Registry No. 1616391-65-1
GtoPdb PubChem SID 252166499
PubChem CID 90241673
RCSB PDB Ligand 3XV
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SynPHARM 81924 (in complex with protein arginine methyltransferase 5 )

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Tocris
EPZ 015666
Cat. No. 6516