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YM458

CAT: 0804-HY-146999-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-146999-01Size:1 mg
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Description
YM458 is a potent EZH2 and BRD4 dual inhibitor with IC50s of 490 nM and 34 nM, respectively. YM458 inhibits cell proliferation and colony formation and induces cell cycle arrest and apoptosis in solid cancer cells. YM458 can be used for researching anticancer[1].
CAS Number
2770108-93-3
UNSPSC
12352005
Target
Apoptosis; Epigenetic Reader Domain; Histone Methyltransferase
Type
Reference compound
Related Pathways
Apoptosis; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ym458.html
Purity
99.16
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
CC1=C(C)SC2=C1C(C3=CC=C(C=C3)Cl)=N[C@@H](CC(NCCCCCOC4=CC=C(C5=CC(N(C6CCOCC6)CC)=C(C(C(NCC7=C(C=C(NC7=O)C)C)=O)=C5)C)C=C4)=O)C8=NN=C(C)N28
Molecular Formula
C53H61ClN8O5S
Molecular Weight
957.62
References & Citations
[1]Guo Z, et al. Design and Synthesis of Dual EZH2/BRD4 Inhibitors to Target Solid Tumors. J Med Chem. 2022;65 (9) :6573-6592.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD4; EZH2

Chemical Information

5-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pentoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CAS Number2770108-93-3
PubChem CID163409171
IUPAC Name5-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pentoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
Molecular FormulaC53H61ClN8O5S
Molecular Weight957.6
XLogP8.8
Topological Polar Surface Area180
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count17
Heavy Atom Count68
Formal Charge0
Complexity1830
SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)OCCCCCNC(=O)C[C@H]5C6=NN=C(N6C7=C(C(=C(S7)C)C)C(=N5)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C53H61ClN8O5S/c1-8-61(41-20-24-66-25-21-41)46-28-39(27-43(34(46)5)51(64)56-30-44-31(2)26-32(3)57-52(44)65)37-14-18-42(19-15-37)67-23-11-9-10-22-55-47(63)29-45-50-60-59-36(7)62(50)53-48(33(4)35(6)68-53)49(58-45)38-12-16-40(54)17-13-38/h12-19,26-28,41,45H,8-11,20-25,29-30H2,1-7H3,(H,55,63)(H,56,64)(H,57,65)/t45-/m0/s1
InChIKey
UOTPJXAROHNZGU-GWHBCOKCSA-N
Chemical Structure
2D Structure
2D structure of 5-[4-[5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]pentoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CAS: 2770108-93-3
CID: 163409171
Formula: C53H61ClN8O5S
MW: 957.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight957.6
XLogP38.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count17
Exact Mass956.4174159
Monoisotopic Mass956.4174159
Topological Polar Surface Area180 Ų
Heavy Atom Count68
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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