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EZH2/HSP90-IN-29

CAT: 0957-E4678-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E4678-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3033571-35-3
Target
EZH1/2
Applications
Epigenetics
Molecular Formula
C40H48N4O6
Additionnal Information
EZH2/HSP90-IN-29 is a potent dual inhibitor of EZH2 and HSP90, with IC50s of 6.29 nM and 60.1 nM, for EZH2 and HSP90, respectively, that induces M-phase cell cycle arrest, promotes apoptosis/necrosis-related gene expression, and inhibits ROS catabolism. It crosses the blood-brain barrier and can show potential as a tractable anti-GBM agent for glioblastoma research.

Chemical Information

Ezh2/hsp90-IN-29
CAS Number3033571-35-3
PubChem CID170836144
IUPAC Name5-[3-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
Molecular FormulaC40H48N4O6
Molecular Weight680.8
XLogP6.7
Topological Polar Surface Area131
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count50
Formal Charge0
Complexity1280
SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC(=CC=C4)N(C)C(=O)C5=C(C=C(C(=C5)C(C)C)O)O
InChI
InChI=1S/C40H48N4O6/c1-8-44(29-12-14-50-15-13-29)35-19-28(18-32(26(35)6)38(47)41-22-34-24(4)16-25(5)42-39(34)48)27-10-9-11-30(17-27)43(7)40(49)33-20-31(23(2)3)36(45)21-37(33)46/h9-11,16-21,23,29,45-46H,8,12-15,22H2,1-7H3,(H,41,47)(H,42,48)
InChIKey
HFGQPOCPRWCSRT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ezh2/hsp90-IN-29
CAS: 3033571-35-3
CID: 170836144
Formula: C40H48N4O6
MW: 680.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.8
XLogP36.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass680.35738526
Monoisotopic Mass680.35738526
Topological Polar Surface Area131 Ų
Heavy Atom Count50
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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