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PROTAC BRD4 Degrader-17

CAT: 0804-HY-143328Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-143328Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PROTAC BRD4 Degrader-17 (compound 13i) is a potent PROTAC BRD4 Degrader, with IC50 values of 29.54 nM (BRD4 (BD1) ) and 3.82 nM (BRD4 (BD2) ) . PROTAC BRD4 Degrader-17 significantly attenuates G2/M progression associated Cyclin B1 expression. PROTAC BRD4 Degrader-17 significantly induces apoptosis in MV-4-11 cells[1].
CAS Number
2585561-49-3
UNSPSC
12352005
Target
Apoptosis; Epigenetic Reader Domain; PROTACs
Type
Reference compound
Related Pathways
Apoptosis; Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-brd4-degrader-17.html
Solubility
10 mM in DMSO
Smiles
CN1C=C(C2=C(C1=O)NC(C(NCC3=CC=C(C=C3)C(NCCCCNC4=C5C(N(C(C5=CC=C4)=O)C6CCC(NC6=O)=O)=O)=O)=O)=C2)C7=CC(C(C)(C)O)=CC=C7OC8=CC=CC=C8
Molecular Formula
C49H47N7O9
Molecular Weight
877.94
References & Citations
[1]Chen J, et al. Adjusted degradation of BRD4 S and BRD4 L based on fine structural modifications of the pyrrolopyridone scaffold. Eur J Med Chem. 2022 Jun 5;236:114259.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD4

Chemical Information

PROTAC BRD4 Degrader-17
CAS Number2585561-49-3
PubChem CID155431446
IUPAC NameN-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-4-[5-(2-hydroxypropan-2-yl)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
Molecular FormulaC49H47N7O9
Molecular Weight877.9
XLogP4.6
Topological Polar Surface Area219
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count65
Formal Charge0
Complexity1840
SMILES
CC(C)(C1=CC(=C(C=C1)OC2=CC=CC=C2)C3=CN(C(=O)C4=C3C=C(N4)C(=O)NCC5=CC=C(C=C5)C(=O)NCCCCNC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)C)O
InChI
InChI=1S/C49H47N7O9/c1-49(2,64)30-18-20-39(65-31-10-5-4-6-11-31)33(24-30)35-27-55(3)48(63)42-34(35)25-37(53-42)44(59)52-26-28-14-16-29(17-15-28)43(58)51-23-8-7-22-50-36-13-9-12-32-41(36)47(62)56(46(32)61)38-19-21-40(57)54-45(38)60/h4-6,9-18,20,24-25,27,38,50,53,64H,7-8,19,21-23,26H2,1-3H3,(H,51,58)(H,52,59)(H,54,57,60)
InChIKey
HBAAAVQUHXUWNR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD4 Degrader-17
CAS: 2585561-49-3
CID: 155431446
Formula: C49H47N7O9
MW: 877.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight877.9
XLogP34.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass877.34352610
Monoisotopic Mass877.34352610
Topological Polar Surface Area219 Ų
Heavy Atom Count65
Formal Charge0
Complexity1840
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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