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BSJ-4-116

CAT: 0931-T9117-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T9117-05Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2519823-34-6
Target
PROTACs, CDK
Related Pathways
Cell Cycle/Checkpoint, PROTAC
Purity
0.9909
Bioactivity
BSJ-4-116 is a highly potent and selective CDK12 degrader (PROTAC) with an IC50 of 6 nM. It downregulates DDR genes through a premature termination of transcription, primarily through increasing poly (adenylation) .
Smiles
O=C1C=2C(C(=O)N1C3C(=O)NC(=O)CC3)=CC=CC2OCC(NCCCCCCCN4C[C@H](NC=5N=C(NC6=C(S(C(C)C)(=O)=O)C=CC=C6)C(Cl)=CN5)CCC4)=O
Molecular Formula
C40H49ClN8O8S
Molecular Weight
837.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(7-((R)-3-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)piperidin-1-yl)heptyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide
CAS Number2519823-34-6
PubChem CID155235839
IUPAC NameN-[7-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
Molecular FormulaC40H49ClN8O8S
Molecular Weight837.4
XLogP5.4
Topological Polar Surface Area217
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Heavy Atom Count58
Formal Charge0
Complexity1570
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)N[C@@H]3CCCN(C3)CCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O
InChI
InChI=1S/C40H49ClN8O8S/c1-25(2)58(55,56)32-16-7-6-14-29(32)45-36-28(41)22-43-40(47-36)44-26-12-11-21-48(23-26)20-9-5-3-4-8-19-42-34(51)24-57-31-15-10-13-27-35(31)39(54)49(38(27)53)30-17-18-33(50)46-37(30)52/h6-7,10,13-16,22,25-26,30H,3-5,8-9,11-12,17-21,23-24H2,1-2H3,(H,42,51)(H,46,50,52)(H2,43,44,45,47)/t26-,30?/m1/s1
InChIKey
YJOJMGTVKMABKQ-FIQOPJFZSA-N
Chemical Structure
2D Structure
2D structure of N-(7-((R)-3-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)piperidin-1-yl)heptyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide
CAS: 2519823-34-6
CID: 155235839
Formula: C40H49ClN8O8S
MW: 837.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight837.4
XLogP35.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Exact Mass836.3082594
Monoisotopic Mass836.3082594
Topological Polar Surface Area217 Ų
Heavy Atom Count58
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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