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PROTAC BRD2/BRD4 degrader-1

CAT: 0804-HY-130612Size: 1 EachDry Ice: NoHazardous: No
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Description
PROTAC BRD2/BRD4 degrader-1 (compound 15) is a potent and selective BET protein BRD4 and BRD2 degrader, connected by ligands for Cereblon and BET. PROTAC BRD2/BRD4 degrader-1 rapidly induces reversible, long-lasting, and unexpectedly selective removal of BRD4 and BRD2 over BRD3. It effectively inhibits solid tumors with low cytotoxic effect. PROTAC BRD2/BRD4 degrader-1 is composed of the BET inhibitor, a linker, and the ligand thalidomide for cereblon (CRBN) /cullin 4A[1].
CAS Number
2570470-42-5
UNSPSC
12352005
Target
Epigenetic Reader Domain; PROTACs
Type
Reference compound
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-brd2-brd4-degrader-1.html
Solubility
10 mM in DMSO
Smiles
O=C(NCCCCNC1=CC=CC(C(N2C(CC3)C(NC3=O)=O)=O)=C1C2=O)CCC4=CC5=C(NS(=O)(C6=CC=CC=C6OC)=O)C=CC(N(C)C7=O)=C5C7=C4
Molecular Formula
C39H38N6O9S
Molecular Weight
766.82
References & Citations
[1]Jiang F, et al. Discovery of novel small molecule induced selective degradation of the bromodomain and extra-terminal (BET) bromodomain protein BRD4 and BRD2 with cellular potencies. Bioorg Med Chem. 2019 Nov 11:115181.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD2; BRD4; Cereblon

Chemical Information

PROTAC BRD2/BRD4 degrader-1
CAS Number2570470-42-5
PubChem CID145712396
IUPAC NameN-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanamide
Molecular FormulaC39H38N6O9S
Molecular Weight766.8
XLogP3.4
Topological Polar Surface Area209
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count55
Formal Charge0
Complexity1620
SMILES
CN1C2=C3C(=CC(=CC3=C(C=C2)NS(=O)(=O)C4=CC=CC=C4OC)CCC(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)C1=O
InChI
InChI=1S/C39H38N6O9S/c1-44-28-14-13-26(43-55(52,53)31-11-4-3-10-30(31)54-2)24-20-22(21-25(34(24)28)37(44)49)12-16-32(46)41-19-6-5-18-40-27-9-7-8-23-35(27)39(51)45(38(23)50)29-15-17-33(47)42-36(29)48/h3-4,7-11,13-14,20-21,29,40,43H,5-6,12,15-19H2,1-2H3,(H,41,46)(H,42,47,48)
InChIKey
DCPKSVYPNGBDSB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD2/BRD4 degrader-1
CAS: 2570470-42-5
CID: 145712396
Formula: C39H38N6O9S
MW: 766.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight766.8
XLogP33.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass766.24209798
Monoisotopic Mass766.24209798
Topological Polar Surface Area209 Ų
Heavy Atom Count55
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T211537-01PROTAC BRD4 Degrader-38
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