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CPI-169 racemate

CAT: 0931-T6809-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T6809-01Size:1 mg
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CAS Number
1450655-76-1
Target
Epigenetic Reader Domain, Histone Methyltransferase
Related Pathways
Chromatin/Epigenetic
Purity
0.9959
Bioactivity
CPI-169 racemate (CPI 169) is a potent, and selective EZH2 inhibitor with IC50 of 0.24 nM, 0.51 nM, and 6.1 nM for EZH2 WT, EZH2 Y641N, and EZH1, respectively.
Smiles
CCS(=O)(=O)N1CCC(CC1)C(C)n1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc12
Molecular Formula
C27H36N4O5S
Molecular Weight
528.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(R)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1H-indole-3-carboxamide

1-[1-(1-ethylsulfonyl-4-piperidinyl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-indolecarboxamide is an indolecarboxamide.

CAS Number1450655-76-1
PubChem CID78357814
IUPAC Name1-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
Molecular FormulaC27H36N4O5S
Molecular Weight528.7
XLogP2.8
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity1040
SMILES
CCS(=O)(=O)N1CCC(CC1)C(C)N2C(=C(C3=CC=CC=C32)C(=O)NCC4=C(C=C(NC4=O)C)OC)C
InChI
InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)
InChIKey
LHGUZCKPFXXVPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (R)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1H-indole-3-carboxamide
CAS: 1450655-76-1
CID: 78357814
Formula: C27H36N4O5S
MW: 528.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.7
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass528.24064144
Monoisotopic Mass528.24064144
Topological Polar Surface Area118 Ų
Heavy Atom Count37
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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