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EZH2-IN-2

CAT: 0013-GTR19240140-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19240140-02Size:1 g
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Description
EZH2-IN-2 is a EZH2 inhibitor extracted from patent WO2018133795A1, Compound Example 69, with an IC50 of 64 nM. EZH2-IN-2 can be used for the research of cancer or precancerous condition related to EZH2 activity.
CAS Number
2238821-31-1
Field of Research
Epigenetics & Chromatin
Purity
0.98
Smiles
O=C (C1CC1) N (CC) C1C (C) =C (C (NCC2C (NC (C) =CC=2C) =O) =O) C=C (C=1) C1C=CC (=NC=1C) N1CCN (CC1) CC1CC1
Molecular Formula
C36H46N6O3
Molecular Weight
610.788848400116
Notes
For research use only.

Chemical Information

Ezh2-IN-2
CAS Number2238821-31-1
PubChem CID135249120
IUPAC Name3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
Molecular FormulaC36H46N6O3
Molecular Weight610.8
XLogP4.3
Topological Polar Surface Area97.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1180
SMILES
CCN(C1=CC(=CC(=C1C)C(=O)NCC2=C(C=C(NC2=O)C)C)C3=C(N=C(C=C3)N4CCN(CC4)CC5CC5)C)C(=O)C6CC6
InChI
InChI=1S/C36H46N6O3/c1-6-42(36(45)27-9-10-27)32-19-28(18-30(24(32)4)34(43)37-20-31-22(2)17-23(3)38-35(31)44)29-11-12-33(39-25(29)5)41-15-13-40(14-16-41)21-26-7-8-26/h11-12,17-19,26-27H,6-10,13-16,20-21H2,1-5H3,(H,37,43)(H,38,44)
InChIKey
JQCQAOKPLACZCY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ezh2-IN-2
CAS: 2238821-31-1
CID: 135249120
Formula: C36H46N6O3
MW: 610.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight610.8
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass610.36313935
Monoisotopic Mass610.36313935
Topological Polar Surface Area97.9 Ų
Heavy Atom Count45
Formal Charge0
Complexity1180
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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