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PROTAC BRD4 Degrader-19

CAT: 0931-T75149-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T75149-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2684292-71-3
Target
Epigenetic Reader Domain, PROTACs
Related Pathways
PROTAC, Chromatin/Epigenetic
Bioactivity
PROTAC BRD4 Degrader-19 (compound 176) is a proteolysis-targeting chimera (PROTAC) developed to specifically degrade the BRD4 protein, potentially useful in cancer research [1].
Smiles
CC=1C2=C(N3C([C@H](CC(OC)=O)N=C2C4=CC=C(C=C4)C5=CC=C(C(NCC6=CC=C(S(NC7=C8C(C(C#N)=CN8)=C(C)C=C7)(=O)=O)C=C6)=O)C=C5)=NN=C3C)SC1C
Molecular Formula
C44H38N8O5S2
Molecular Weight
822.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC BRD4 Degrader-19
CAS Number2684292-71-3
PubChem CID156822078
IUPAC Namemethyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-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]acetate
Molecular FormulaC44H38N8O5S2
Molecular Weight823.0
XLogP6.4
Topological Polar Surface Area221
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count59
Formal Charge0
Complexity1690
SMILES
CC1=C2C(=CNC2=C(C=C1)NS(=O)(=O)C3=CC=C(C=C3)CNC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=N[C@H](C7=NN=C(N7C8=C6C(=C(S8)C)C)C)CC(=O)OC)C#N
InChI
InChI=1S/C44H38N8O5S2/c1-24-6-19-35(41-38(24)33(21-45)23-46-41)51-59(55,56)34-17-7-28(8-18-34)22-47-43(54)32-15-11-30(12-16-32)29-9-13-31(14-10-29)40-39-25(2)26(3)58-44(39)52-27(4)49-50-42(52)36(48-40)20-37(53)57-5/h6-19,23,36,46,51H,20,22H2,1-5H3,(H,47,54)/t36-/m0/s1
InChIKey
HHSZFSOLNUHGMP-BHVANESWSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD4 Degrader-19
CAS: 2684292-71-3
CID: 156822078
Formula: C44H38N8O5S2
MW: 823.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight823.0
XLogP36.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass822.24065869
Monoisotopic Mass822.24065869
Topological Polar Surface Area221 Ų
Heavy Atom Count59
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count1
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
OR1035852PROTAC BRD4 Degrader-19
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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