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LEI-101

CAT: 0931-T27809-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T27809-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1228660-00-1
Target
Others, Cannabinoid Receptor
Related Pathways
GPCR/G Protein, Others
Bioactivity
LEI-101 is a potent, selective, and orally bioavailable cannabinoid CB2 receptor agonist, with a pEC50 of 8 for hCB2, and a pKi of less than 4 for hERG. LEI-101 is approximately 100-fold more potent in binding to CB2 receptors than to CB1 receptors. It has therapeutic potential in diseases associated with inflammation and/or oxidative stress, including kidney disease [1] [2].
Smiles
O=C1N(C(=O)CN1CC2=CC=C(C=C2)C=3N=C(CN4CCS(=O)(=O)CC4)C(F)=CC3)C5CC5
Molecular Formula
C23H25FN4O4S
Molecular Weight
472.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

LEI-101 (free base)
CAS Number1228660-00-1
PubChem CID46220324
IUPAC Name3-cyclopropyl-1-[[4-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluoro-2-pyridinyl]phenyl]methyl]imidazolidine-2,4-dione
Molecular FormulaC23H25FN4O4S
Molecular Weight472.5
XLogP1.1
Topological Polar Surface Area99.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity839
SMILES
C1CC1N2C(=O)CN(C2=O)CC3=CC=C(C=C3)C4=NC(=C(C=C4)F)CN5CCS(=O)(=O)CC5
InChI
InChI=1S/C23H25FN4O4S/c24-19-7-8-20(25-21(19)14-26-9-11-33(31,32)12-10-26)17-3-1-16(2-4-17)13-27-15-22(29)28(23(27)30)18-5-6-18/h1-4,7-8,18H,5-6,9-15H2
InChIKey
XUZTUGWOFAKLPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LEI-101 (free base)
CAS: 1228660-00-1
CID: 46220324
Formula: C23H25FN4O4S
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass472.15805463
Monoisotopic Mass472.15805463
Topological Polar Surface Area99.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity839
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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