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PF-06726304 (acetate)

CAT: 0804-HY-103682ASize: 1 EachDry Ice: NoHazardous: No
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Description
PF-06726304 acetate is a potent and selective EZH2 inhibitor. PF-06726304 acetate inhibits wild-type and Y641N mutant EZH2 with Kis of 0.7 and 3.0 nM, respectively. PF-06726304 acetate displays robust antitumor growth activity[1].
CAS Number
2080306-28-9
UNSPSC
12352005
Target
Histone Methyltransferase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pf-06726304-acetate.html
Solubility
10 mM in DMSO
Smiles
O=C1N(CC2=C(C)C=C(C)NC2=O)CCC3=C1C(Cl)=C(C4=C(C)ON=C4C)C=C3Cl.CC(O)=O
Molecular Formula
C24H25Cl2N3O5
Molecular Weight
506.38
References & Citations
[1]Kung PP, et al. Design and Synthesis of Pyridone-Containing 3,4-Dihydroisoquinoline-1 (2H) -ones as a Novel Class of Enhancer of Zeste Homolog 2 (EZH2) Inhibitors. J Med Chem. 2016 Sep 22;59 (18) :8306-25.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EZH2

Chemical Information

PF-06726304 acetate
CAS Number2080306-28-9
PubChem CID124201861
IUPAC Nameacetic acid;5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
Molecular FormulaC24H25Cl2N3O5
Molecular Weight506.4
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity830
SMILES
CC1=CC(=C(C(=O)N1)CN2CCC3=C(C=C(C(=C3C2=O)Cl)C4=C(ON=C4C)C)Cl)C.CC(=O)O
InChI
InChI=1S/C22H21Cl2N3O3.C2H4O2/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4;1-2(3)4/h7-8H,5-6,9H2,1-4H3,(H,25,28);1H3,(H,3,4)
InChIKey
AVDCFFPRJKOOLX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PF-06726304 acetate
CAS: 2080306-28-9
CID: 124201861
Formula: C24H25Cl2N3O5
MW: 506.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass505.1171263
Monoisotopic Mass505.1171263
Topological Polar Surface Area113 Ų
Heavy Atom Count34
Formal Charge0
Complexity830
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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