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
Basic information
- CAS
2519823-34-6- Standard SMILES
CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@@H]2CCCN(CCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)ncc1Cl- InChIKey
YJOJMGTVKMABKQ-FIQOPJFZSA-N- Molecular formula
- C40H49ClN8O8S
- Average molar mass
- 837.4 g/mol
- Monoisotopic mass
- 836.3082594
Names & identifiers
- Preferred name
- 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
- IUPAC
- N-[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
- English name
- Acetamide, N-[7-[(3R)-3-[[5-chloro-4-[[2-[(1-methylethyl)sulfonyl]phenyl]amino]-2-pyrimidinyl]amino]-1-piperidinyl]heptyl]-2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]-
- Molecular formula
- C40H49ClN8O8S
- Molecular weight
- 837.38
Names & synonyms
BSJ-4-1162519823-34-6N-(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)acetamideAcetamide, N-[7-[(3R)-3-[[5-chloro-4-[[2-[(1-methylethyl)sulfonyl]phenyl]amino]-2-pyrimidinyl]amino]-1-piperidinyl]heptyl]-2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]-N-[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]oxyacetamideMFCD34186973C40H49ClN8O8Sorb1218280orb1298355CHEMBL4870240SCHEMBL22590063SCHEMBL29391289
Show more names
CDK,degrader,antiproliferative,inhibit,Kelly,C1039F,BSJ 4 116,Cyclin dependent kinase,PROTACs,cancer,Inhibitor,CDK12,mutation,BSJ4116N-[7-[(3R)-3-[[5-Chloro-4-[[2-[(1-methylethyl)sulfonyl]phenyl]amino]-2-pyrimidinyl]amino]-1-piperidinyl]heptyl]-2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetamide
SCHEMBL29394519EX-A5126AKOS040759673BSJ-4-116, 10 mM in DMSOBSJ-4-116?EBC-387065BP-40500MS-31553
Database identifiers
- CAS
2519823-34-6- PubChem CID
- 155235839
- ChEMBL
CHEMBL4870240
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 217 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 18
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,570
Physicochemical properties
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 250 mg/mL · DMSO : 250 mg/mL (298.55 mM; Need ultrasonic)
- form
- Solid
- pka
- 10.68 · 10.68±0.40(Predicted)
- color
- White to off-white
- InChIKey
- YJOJMGTVKMABKQ-FIQOPJFZSA-N
- SMILES
- C(NCCCCCCCN1CCC[C@@H](NC2=NC=C(Cl)C(NC3=CC=CC=C3S(C(C)C)(=O)=O)=N2)C1)(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
Chemistry & industry
Applications
UsesBSJ-4-116 is a PROTAC connected by ligands for Cereblon and CDK. BSJ-4-116 is a highly potent and selective CDK12 degrader (PROTAC) with an IC50 of 6 nM. BSJ-4-116 downregulates DDR genes through a premature termination of transcription, primarily through increasing poly(adenylation). BSJ-4-116 exhibits potent antiproliferative effects, alone and in combination with the poly(ADP-ribose) polymerase inhibitor Olaparib (HY-10162)[1].
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