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PROTAC LRRK2 Degrader-3

CAT: 0804-HY-178797Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-178797Size:1 Each
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Description
PROTAC LRRK2 Degrader-3 is a PROTAC LRRK2 degrader with a DC50 of 0.17 nM. PROTAC LRRK2 Degrader-3 can be used for research in Parkinson’s disease and inflammation. (Pink: LRRK2 ligand: LRRK2-IN-19 ; Black: Linker (HY-178830) ; Blue: E3 ligand (HY-163927) ; E3+Linker (HY-178828) ).
CAS Number
3080678-98-1
UNSPSC
12352005
Target
LRRK2; PROTACs
Related Pathways
Autophagy; PROTAC
Field of Research
Inflammation/Immunology; Neurological Disease
Smiles
CC1(CC1)OC2=CC=C3C(C(C4=NC=NC(N5CCN(C[C@H]6CC[C@H](OC7CCN(C8=CC(N(C)C(N9C%10C(NC(CC%10)=O)=O)=O)=C9C=C8)CC7)CC6)CC5)=C4)=NN3)=C2
Molecular Formula
C44H54N10O5
Molecular Weight
802.96
References & Citations
[1]Renner, A. C., et al. RRK2 Degraders for Parkinson’s Disease and Inflammation: Tau and α-Synuclein Degraders for Neurodegeneration. ACS Med. Chem. Lett.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CAS Number3080678-98-1
PubChem CID176963130
IUPAC Name3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
Molecular FormulaC44H54N10O5
Molecular Weight803.0
XLogP4.5
Topological Polar Surface Area152
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count59
Formal Charge0
Complexity1510
SMILES
CC1(CC1)OC2=CC3=C(C=C2)NN=C3C4=CC(=NC=N4)N5CCN(CC5)CC6CCC(CC6)OC7CCN(CC7)C8=CC9=C(C=C8)N(C(=O)N9C)C1CCC(=O)NC1=O
InChI
InChI=1S/C44H54N10O5/c1-44(15-16-44)59-32-8-9-34-33(24-32)41(49-48-34)35-25-39(46-27-45-35)53-21-19-51(20-22-53)26-28-3-6-30(7-4-28)58-31-13-17-52(18-14-31)29-5-10-36-38(23-29)50(2)43(57)54(36)37-11-12-40(55)47-42(37)56/h5,8-10,23-25,27-28,30-31,37H,3-4,6-7,11-22,26H2,1-2H3,(H,48,49)(H,47,55,56)
InChIKey
YWCBQIVCSTXTHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[3-methyl-5-[4-[4-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CAS: 3080678-98-1
CID: 176963130
Formula: C44H54N10O5
MW: 803.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight803.0
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass802.42786486
Monoisotopic Mass802.42786486
Topological Polar Surface Area152 Ų
Heavy Atom Count59
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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