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PROTAC BRD4 Degrader-15

CAT: 0931-T40074-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T40074-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2417370-67-1
Target
Others, PROTACs, Epigenetic Reader Domain
Related Pathways
Others, Chromatin/Epigenetic, PROTAC
Bioactivity
PROTAC BRD4 Degrader-15 is a chemical compound consisting of a PROteolysis TArgeting Chimera (PROTAC) linked to ligands specific to von Hippel-Lindau and BRD4. It exhibits an IC50 of 7.2 nM for BRD4 BD1 and 8.1 nM for BRD4 BD2 and demonstrates potent degradation activity against the BRD4 protein in PC3 prostate cancer cells.
Smiles
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCc2cc(N)cc(OCCNC(=O)c3cc4N(Cc5c[nH]c6c5c(cn(C)c6=O)-c4cc3CS(C)(=O)=O)c3ncc(F)cc3F)c2)C(C)(C)C)cc1 |@@:75|
Molecular Formula
C57H62F2N10O10S2
Molecular Weight
1149.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
MBS5800386PROTAC BRD4 Degrader-15
HY-175240PROTAC BRD4 Degrader-38
HY-174811PROTAC BRD4 Degrader-33
HY-162875PROTAC BRD4 Degrader-27
HY-135558PROTAC BRD4 Degrader-3
HY-143327PROTAC BRD4 Degrader-16
HY-138636PROTAC BRD4 Degrader-13
HY-161093PROTAC BRD4 Degrader-23
HY-138637PROTAC BRD4 Degrader-14
HY-179734PROTAC BRD4 Degrader-41

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