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PROTAC BRD4 Degrader-9

CAT: 0804-HY-138632-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-138632-01Size:1 mg
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Description
PROTAC BRD4 Degrader-9 (compound 8a) is a PROTAC connected by ligands for von Hippel-Lindau and BRD4. PROTAC BRD4 Degrader-9 can be conjugated with STEAP1 and CLL1 antibodies to degrade the BRD4 protein in PC3 prostate cancer cells, with a DC50 of 0.86 nM and 7.6 nM, respectively[1].
CAS Number
2417370-42-2
UNSPSC
12352203
Hazard Statement
H315, H319, H320
Target
Epigenetic Reader Domain; PROTACs
Type
ADC Related
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-brd4-degrader-9.html
Purity
98.98
Solubility
10 mM in DMSO
Smiles
CC(N=CS1)=C1C2=CC=C(CNC([C@@H]3C[C@H](CN3C([C@@H](NC(COCCOCCOCCNC(C4=CC(N(C5=NC=C(F)C=C5F)CC6=CNC7=C6C8=CN(C)C7=O)=C8C=C4CS(=O)(C)=O)=O)=O)C(C)(C)C)=O)OC(OCC(C)(C)SS(C)(=O)=O)=O)=O)C=C2
Molecular Formula
C59H71F2N9O15S4
Molecular Weight
1312.50
Precautions
H315, H319, H320
References & Citations
[1]Dragovich PS, et, al. Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy. J Med Chem. 2021 Mar 11;64 (5) :2576-2607.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

PROTAC BRD4 Degrader-9
CAS Number2417370-42-2
PubChem CID162642588
IUPAC Name[(3R,5S)-1-[(2S)-2-[[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] (2-methyl-2-methylsulfonylsulfanylpropyl) carbonate
Molecular FormulaC59H71F2N9O15S4
Molecular Weight1312.5
XLogP4.1
Topological Polar Surface Area375
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count22
Rotatable Bond Count29
Heavy Atom Count89
Formal Charge0
Complexity2750
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C4=CC5=C(C=C4CS(=O)(=O)C)C6=CN(C(=O)C7=C6C(=CN7)CN5C8=C(C=C(C=N8)F)F)C)OC(=O)OCC(C)(C)SS(=O)(=O)C
InChI
InChI=1S/C59H71F2N9O15S4/c1-34-50(86-33-66-34)36-12-10-35(11-13-36)24-65-54(73)46-22-40(85-57(76)84-32-59(5,6)87-89(9,79)80)28-70(46)56(75)51(58(2,3)4)67-47(71)30-83-19-18-82-17-16-81-15-14-62-53(72)41-23-45-42(20-37(41)31-88(8,77)78)43-29-68(7)55(74)49-48(43)38(25-63-49)27-69(45)52-44(61)21-39(60)26-64-52/h10-13,20-21,23,25-26,29,33,40,46,51,63H,14-19,22,24,27-28,30-32H2,1-9H3,(H,62,72)(H,65,73)(H,67,71)/t40-,46+,51-/m1/s1
InChIKey
YJTABYQWTJXVHI-DEYDXPIJSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD4 Degrader-9
CAS: 2417370-42-2
CID: 162642588
Formula: C59H71F2N9O15S4
MW: 1312.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1312.5
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count22
Rotatable Bond Count29
Exact Mass1311.39205361
Monoisotopic Mass1311.39205361
Topological Polar Surface Area375 Ų
Heavy Atom Count89
Formal Charge0
Complexity2750
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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