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PROTAC BRD4 Degrader-15

CAT: 0804-HY-139294Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139294Size:1 Each
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Description
PROTAC BRD4 Degrader-15 is a PROTAC connected by ligands for von Hippel-Lindau and BRD4, with IC50s of 7.2 nM and 8.1 nM for BRD4 BD1 and BD2, respectively. PROTAC BRD4 Degrader-15 is capable of potently degrading the BRD4 protein in PC3 prostate cancer cells[1].
CAS Number
2417370-67-1
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-brd4-degrader-15.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=C3C(C4=CC(CS(C)(=O)=O)=C(C(NCCOC5=CC(CCOCC(N[C@@H](C(C)(C)C)C(N6[C@@H](C[C@H](C6)O)C(NCC7=CC=C(C8=C(C)N=CS8)C=C7)=O)=O)=O)=CC(N)=C5)=O)C=C4N(C9=C(C=C(C=N9)F)F)CC3=CN2)=CN1C
Molecular Formula
C57H62F2N10O10S2
Molecular Weight
1149.29
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
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD4

Chemical Information

PROTAC BRD4 Degrader-15
CAS Number2417370-67-1
PubChem CID162642761
IUPAC NameN-[2-[3-amino-5-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenoxy]ethyl]-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-carboxamide
Molecular FormulaC57H62F2N10O10S2
Molecular Weight1149.3
XLogP4.2
Topological Polar Surface Area308
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count20
Heavy Atom Count81
Formal Charge0
Complexity2380
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)COCCC4=CC(=CC(=C4)OCCNC(=O)C5=CC6=C(C=C5CS(=O)(=O)C)C7=CN(C(=O)C8=C7C(=CN8)CN6C9=C(C=C(C=N9)F)F)C)N)O
InChI
InChI=1S/C57H62F2N10O10S2/c1-31-50(80-30-65-31)34-9-7-32(8-10-34)22-64-54(73)46-20-39(70)26-69(46)56(75)51(57(2,3)4)66-47(71)28-78-13-11-33-15-38(60)19-40(16-33)79-14-12-61-53(72)41-21-45-42(17-35(41)29-81(6,76)77)43-27-67(5)55(74)49-48(43)36(23-62-49)25-68(45)52-44(59)18-37(58)24-63-52/h7-10,15-19,21,23-24,27,30,39,46,51,62,70H,11-14,20,22,25-26,28-29,60H2,1-6H3,(H,61,72)(H,64,73)(H,66,71)/t39-,46+,51-/m1/s1
InChIKey
UNADZUGJDDCVKE-RVLLIKLQSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD4 Degrader-15
CAS: 2417370-67-1
CID: 162642761
Formula: C57H62F2N10O10S2
MW: 1149.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1149.3
XLogP34.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count20
Exact Mass1148.40598688
Monoisotopic Mass1148.40598688
Topological Polar Surface Area308 Ų
Heavy Atom Count81
Formal Charge0
Complexity2380
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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