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MS-8709

CAT: 0931-T202458-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T202458-02Size:50 mg
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CAS Number
3060730-06-2
Bioactivity
MS-8709 is a G9a/GLP PROTAC Degrader (DC50 (G9a) = 274 nM; DC50 (GLP) = 260 nM) that induces G9a/GLP degradation in a concentration-, time-, and ubiquitin-proteasome system (UPS) -dependent manner. It shows higher selectivity for G9a/GLP over other methyltransferases, without affecting G9a/GLP mRNA expression. In addition, MS-8709 demonstrates superior inhibition of prostate cancer, leukemia, and lung cancer cell growth compared to its parent compound, the G9a/GLP inhibitor UNC0642, and possesses favorable murine pharmacokinetic properties for in vivo efficacy studies.
Smiles
N(C=1C2=C(N=C(N1)N3CCC(F)(F)CC3)C=C(OCCCN4CCCC4)C(OC)=C2)C5CCN(CCCC(NCCCCCCCCCCCC(N[C@H](C(=O)N6[C@H](C(NCC7=CC=C(C=C7)C8=C(C)N=CS8)=O)C[C@@H](O)C6)[C@](C)(C)C)=O)=O)CC5
Molecular Formula
C64H95F2N11O7S
Molecular Weight
1200.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4R)-1-((S)-2-(12-(4-(4-((2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-yl)amino)piperidin-1-yl)butanamido)dodecanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number3060730-06-2
PubChem CID171038121
IUPAC Name(2S,4R)-1-[(2S)-2-[12-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]butanoylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC64H95F2N11O7S
Molecular Weight1200.6
XLogP10.8
Topological Polar Surface Area235
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count32
Heavy Atom Count85
Formal Charge0
Complexity2020
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCCNC(=O)CCCN4CCC(CC4)NC5=NC(=NC6=CC(=C(C=C65)OC)OCCCN7CCCC7)N8CCC(CC8)(F)F)O
InChI
InChI=1S/C64H95F2N11O7S/c1-45-57(85-44-69-45)47-23-21-46(22-24-47)42-68-60(81)52-39-49(78)43-77(52)61(82)58(63(2,3)4)72-56(80)19-13-11-9-7-6-8-10-12-14-29-67-55(79)20-17-32-75-34-25-48(26-35-75)70-59-50-40-53(83-5)54(84-38-18-33-74-30-15-16-31-74)41-51(50)71-62(73-59)76-36-27-64(65,66)28-37-76/h21-24,40-41,44,48-49,52,58,78H,6-20,25-39,42-43H2,1-5H3,(H,67,79)(H,68,81)(H,72,80)(H,70,71,73)/t49-,52+,58-/m1/s1
InChIKey
CLUWNSLFLMBFKA-RMCUFUCFSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(12-(4-(4-((2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-yl)amino)piperidin-1-yl)butanamido)dodecanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 3060730-06-2
CID: 171038121
Formula: C64H95F2N11O7S
MW: 1200.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1200.6
XLogP310.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count32
Exact Mass1199.71047191
Monoisotopic Mass1199.71047191
Topological Polar Surface Area235 Ų
Heavy Atom Count85
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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