MedKoo Cat#: 463297 | Name: TBK1 PROTAC 3i
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

TBK1 PROTAC® 3i is a Potent TANK-binding kinase 1 (TBK1) Degrader. It exhibits >50-fold selectivity for TBK1 over the closely related IKKε. It comprises a ligand for von-Hippel Lindau (VHL) protein joined by a linker to a TBK1-targeting moiety. It brings about near complete degradation of TBK1 in mutant K-Ras and wild-type cancer cell lines with no significant effect of proliferation.

Chemical Structure

TBK1 PROTAC 3i
TBK1 PROTAC 3i
CAS#2052306-13-3

Theoretical Analysis

MedKoo Cat#: 463297

Name: TBK1 PROTAC 3i

CAS#: 2052306-13-3

Chemical Formula: C53H74BrN9O9S

Exact Mass: 1091.4514

Molecular Weight: 1093.19

Elemental Analysis: C, 58.23; H, 6.82; Br, 7.31; N, 11.53; O, 13.17; S, 2.93

Price and Availability

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5mg USD 750.00 2 Weeks
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Synonym
TBK1 PROTAC® 3i;
IUPAC/Chemical Name
(2S,4R)-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-IIWOMYBWSA-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-/m1/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
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 1,093.19 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Crew AP, Raina K, Dong H, Qian Y, Wang J, Vigil D, Serebrenik YV, Hamman BD, Morgan A, Ferraro C, Siu K, Neklesa TK, Winkler JD, Coleman KG, Crews CM. Identification and Characterization of Von Hippel-Lindau-Recruiting Proteolysis Targeting Chimeras (PROTACs) of TANK-Binding Kinase 1. J Med Chem. 2018 Jan 25;61(2):583-598. doi: 10.1021/acs.jmedchem.7b00635. Epub 2017 Jul 10. PMID: 28692295.