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PROTAC BRD4 Degrader-20

CAT: 0931-T87259-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87259-01Size:10 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2086300-61-8
Target
PROTACs, Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic, PROTAC
Bioactivity
PROTAC BRD4 Degrader-20 (compound 195) is a bifunctional degrader of BRD4 [1].
Smiles
CC=1C2=C(N3C([C@H](CC(N[C@H]4C[C@@H](OC=5C=C6C(=CC5)OC(C(N[C@H](C(=O)N7[C@H](C(N[C@@H](C)C8=CC=C(C=C8)C9=C(C)N=CS9)=O)C[C@@H](O)C7)C(C)(C)C)=O)=C6)C4)=O)N=C2C%10=CC=C(Cl)C=C%10)=NN=C3C)SC1C
Molecular Formula
C55H58ClN9O7S2
Molecular Weight
1056.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC BRD4 Degrader-20
CAS Number2086300-61-8
PubChem CID126620317
IUPAC Name(2S,4R)-1-[(2S)-2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC55H58ClN9O7S2
Molecular Weight1056.7
XLogP8.8
Topological Polar Surface Area263
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count14
Heavy Atom Count74
Formal Charge0
Complexity2050
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC6=C(C=C5)OC(=C6)C(=O)N[C@H](C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)C9=C(N=CS9)C)O)C(C)(C)C)C1=CC=C(C=C1)Cl)C
InChI
InChI=1S/C55H58ClN9O7S2/c1-27-30(4)74-54-46(27)47(33-13-15-36(56)16-14-33)60-41(50-63-62-31(5)65(50)54)24-45(67)59-37-21-40(22-37)71-39-17-18-43-35(19-39)20-44(72-43)52(69)61-49(55(6,7)8)53(70)64-25-38(66)23-42(64)51(68)58-28(2)32-9-11-34(12-10-32)48-29(3)57-26-73-48/h9-20,26,28,37-38,40-42,49,66H,21-25H2,1-8H3,(H,58,68)(H,59,67)(H,61,69)/t28-,37?,38+,40?,41-,42-,49+/m0/s1
InChIKey
RCXAXCWURZBBTC-PRYXAPRTSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD4 Degrader-20
CAS: 2086300-61-8
CID: 126620317
Formula: C55H58ClN9O7S2
MW: 1056.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1056.7
XLogP38.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count14
Exact Mass1055.3589153
Monoisotopic Mass1055.3589153
Topological Polar Surface Area263 Ų
Heavy Atom Count74
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count5
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
HY-153820PROTAC BRD4 Degrader-20
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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