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IBG1

CAT: 0957-E1926-04Size: 1 gDry Ice: NoHazardous: No
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CAT#:0957-E1926-04Size:1 g
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Description
IBG1 (PROTAC BRD4 Degrader-19) is a PROTAC-like degrader specifically targeting BET bromodomains with a DC50 of 0.15 nM for BRD4. It consists of the BET inhibitor JQ1 linked to E7820 and functions through CRL4-DCAF16.
CAS Number
2684292-71-3
Synonyms
PROTAC BRD4 Degrader-19
Target
Epigenetic Reader Domain
Activity
Epigenetics
Molecular Formula
C44H38N8O5S2

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

Alternative Products

CatalogName
C01957-1gIBG1

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