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YM458

CAT: 0013-GTR19221151-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221151-01Size:25 mg
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Description
YM458 is a dual EZH2/BRD4 inhibitor with IC50 values of 490 nM and 34 nM, respectively. It demonstrates potent anticancer activity in vitro by inhibiting proliferation, inducing cell cycle arrest and apoptosis in solid tumor models, supporting its use in oncology research.
CAS Number
2770108-93-3
Field of Research
Cell Biology, Epigenetics & Chromatin
Molecular Formula
C53H61ClN8O5S
Molecular Weight
957.62
Storage Conditions
-20°C
Notes
For research use only.

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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