Details of the Drug

General Information of Drug (ID: DM8UKL0)

Drug Name
EPZ031686
Synonyms
1808011-22-4; 6-chloro-2-oxo-N-((1R,3r,5S)-8-(((1-(4,4,4-trifluorobutyl)piperidin-4-yl)methyl)sulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)indoline-5-carboxamide; EPZ-031686; CHEMBL3798741; SCHEMBL17591794; SCHEMBL17591795; SCHEMBL21490167; BDBM378462; EX-A1613; NSC804862; US10266526, Compound 595; ZINC521836533; CS-5775; NSC-804862; HY-19324; A16375
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 591.1
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H34ClF3N4O4S
IUPAC Name
6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
Canonical SMILES
C1C[C@H]2CC(C[C@@H]1N2S(=O)(=O)CC3CCN(CC3)CCCC(F)(F)F)NC(=O)C4=C(C=C5C(=C4)CC(=O)N5)Cl
InChI
InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18?,19-,20+
InChIKey
OTEIUEJPHNOGBG-IHWFROFDSA-N
Cross-matching ID
PubChem CID
118946372
TTD ID
DSHE52
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone-lysine N-methyltransferase SMYD3 (SMYD3) TTKLJYX SMYD3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Therapeutical potential of deregulated lysine methyltransferase SMYD3 as a safe target for novel anticancer agents. Expert Opin Ther Targets. 2017 Feb;21(2):145-157.