TBK1 control PROTAC 4

Name: TBK1 control PROTAC® 4
CAS#: 2052306-31-5
Chemical Formula: C53H74BrN9O9S
Exact Mass: 1091.4514
Molecular Weight: 1093.193
Elemental Analysis: C, 58.23; H, 6.82; Br, 7.31; N, 11.53; O, 13.17; S, 2.93

Description: TBK1 control PROTAC® 4 is a negative control for TBK1 PROTAC® 3i. It binds TBK1 with high affinity, but exhibits no significant degradation of TBK1.

IUPAC/Chemical Name: (2S,4S)-1-((S)-18-(4-((5-bromo-4-((3-(N-methylcyclobutanecarboxamido)propyl)amino)pyrimidin-2-yl)amino)phenoxy)-2-(tert-butyl)-4-oxo-6,10,15-trioxa-3-azaoctadecanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

InChi Key: QMGHHBHPDDAGGO-JTTRWUFTSA-N

InChi Code: InChI=1S/C53H74BrN9O9S/c1-36-46(73-35-58-36)38-16-14-37(15-17-38)31-56-49(66)44-30-41(64)33-63(44)51(68)47(53(2,3)4)60-45(65)34-71-28-10-26-69-24-6-7-25-70-27-11-29-72-42-20-18-40(19-21-42)59-52-57-32-43(54)48(61-52)55-22-9-23-62(5)50(67)39-12-8-13-39/h14-21,32,35,39,41,44,47,64H,6-13,22-31,33-34H2,1-5H3,(H,56,66)(H,60,65)(H2,55,57,59,61)/t41-,44-,47+/m0/s1

SMILES Code: CN(CCCNC1=NC(NC2=CC=C(OCCCOCCCCOCCCOCC(N[C@H](C(N3C[C@@H](O)C[C@H]3C(NCC4=CC=C(C=C4)C5=C(C)N=CS5)=O)=O)C(C)(C)C)=O)C=C2)=NC=C1Br)C(C6CCC6)=O

Appearance: Solid powder