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TBK1 ligand 2

CAT: 0804-HY-176334Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-176334Size:1 Each
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Description
TBK1 ligand 2 (Compound 1b) is a TBK1 inhibitor. TBK1 ligand 2 can be used for synthesis of PROTAC TBK1 degrader-2.
CAS Number
2052306-16-6
UNSPSC
12352005
Target
IKK; Ligands for Target Protein for PROTAC
Related Pathways
NF-κB; PROTAC
Field of Research
Cancer
Smiles
O=C(C1CCC1)N(CCCNC2=NC(NC3=CC=C(C=C3)OCC)=NC=C2Br)C
Molecular Formula
C21H28BrN5O2
Molecular Weight
462.38
References & Citations
[1]Crew AP, et al. 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.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TBK1

Chemical Information

N-[3-[[5-bromo-2-(4-ethoxyanilino)pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CAS Number2052306-16-6
PubChem CID145971034
IUPAC NameN-[3-[[5-bromo-2-(4-ethoxyanilino)pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
Molecular FormulaC21H28BrN5O2
Molecular Weight462.4
XLogP4.3
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count29
Formal Charge0
Complexity499
SMILES
CCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NCCCN(C)C(=O)C3CCC3)Br
InChI
InChI=1S/C21H28BrN5O2/c1-3-29-17-10-8-16(9-11-17)25-21-24-14-18(22)19(26-21)23-12-5-13-27(2)20(28)15-6-4-7-15/h8-11,14-15H,3-7,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKey
PVQVFVACJIWZEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[[5-bromo-2-(4-ethoxyanilino)pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CAS: 2052306-16-6
CID: 145971034
Formula: C21H28BrN5O2
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass461.14264
Monoisotopic Mass461.14264
Topological Polar Surface Area79.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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