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JH-XI-10-02

CAT: 0013-GTR19204300Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204300Size:2 mg
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Description
JH-XI-10-02 is a potent and selective PROTAC that induces proteasomal degradation of CDK8 with an IC50 of 159 nM, without affecting CDK19 or CDK8 mRNA levels. This degrader is a valuable chemical probe for studying CDK8's role in transcription and disease models in both cellular and biochemical assays.
CAS Number
2209085-22-1
Field of Research
Cardiovascular Research, Cell Biology, Pharmacology & Drug Discovery, Signal Transduction
Smiles
[H][C@@]1 (CC[C@@]2 ([H]) [C@]3 ([H]) CC[C@@]4 ([H]) C[C@H] (CC[C@]4 (C) [C@@]3 ([H]) CC[C@]12C) N (C) C (=O) CCOCCOCCOCCOCCNc1cccc2C (=O) N (C3CCC (=O) NC3=O) C (=O) c12) c1ccc2ccncc2c1
Molecular Formula
C53H69N5O9
Molecular Weight
920.161
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-(isoquinolin-7-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)-N-methyl-3,6,9,12-tetraoxapentadecan-15-amide
CAS Number2209085-22-1
PubChem CID145708490
IUPAC Name3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylpropanamide
Molecular FormulaC53H69N5O9
Molecular Weight920.1
XLogP7.2
Topological Polar Surface Area166
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Heavy Atom Count67
Formal Charge0
Complexity1770
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C5=CC6=C(C=C5)C=CN=C6)C)N(C)C(=O)CCOCCOCCOCCOCCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C53H69N5O9/c1-52-19-15-38(32-37(52)9-10-39-42-12-11-41(53(42,2)20-16-43(39)52)35-8-7-34-17-21-54-33-36(34)31-35)57(3)47(60)18-23-64-25-27-66-29-30-67-28-26-65-24-22-55-44-6-4-5-40-48(44)51(63)58(50(40)62)45-13-14-46(59)56-49(45)61/h4-8,17,21,31,33,37-39,41-43,45,55H,9-16,18-20,22-30,32H2,1-3H3,(H,56,59,61)/t37-,38-,39-,41+,42-,43-,45?,52-,53+/m0/s1
InChIKey
JECHBTRAPARMGI-GFTKVEOVSA-N
Chemical Structure
2D Structure
2D structure of 1-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-(isoquinolin-7-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)-N-methyl-3,6,9,12-tetraoxapentadecan-15-amide
CAS: 2209085-22-1
CID: 145708490
Formula: C53H69N5O9
MW: 920.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight920.1
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Exact Mass919.50952880
Monoisotopic Mass919.50952880
Topological Polar Surface Area166 Ų
Heavy Atom Count67
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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