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PSB-KD477

CAT: 0931-T69612-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69612-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2488763-19-3
Target
Others
Related Pathways
Others
Bioactivity
PSB-KD477 is an Agonist of the Cannabinoid-Activated Orphan G-Protein-Coupled Receptor GPR18. PSB-KD477 displayed significantly higher potency and efficacy than THC, determined in a GPR18-dependent β-arrestin recruitment assay, and were found to be selective versus the CB-sensitive receptors CB1, CB2, and GPR55. Structure-activity relationships were steep, and indole substitution was crucial for biological activity. These first selective agonists, which are structurally distinct from the lipidic agonist (s), will allow target validation studies and may eventually contribute to the deorphanization of GPR18.
Smiles
O=C1C=2N3C(=NC2N(C)C(=O)N1C)N(CCC=4C=5C(NC4)=CC=CC5)CCCC3
Molecular Formula
C21H24N6O2
Molecular Weight
392.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Psb-KD477
CAS Number2488763-19-3
PubChem CID162656142
IUPAC Name10-[2-(1H-indol-3-yl)ethyl]-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
Molecular FormulaC21H24N6O2
Molecular Weight392.5
XLogP2.5
Topological Polar Surface Area77.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity659
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCCCN(C3=N2)CCC4=CNC5=CC=CC=C54
InChI
InChI=1S/C21H24N6O2/c1-24-18-17(19(28)25(2)21(24)29)27-11-6-5-10-26(20(27)23-18)12-9-14-13-22-16-8-4-3-7-15(14)16/h3-4,7-8,13,22H,5-6,9-12H2,1-2H3
InChIKey
XKPHBCFXKXEQEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Psb-KD477
CAS: 2488763-19-3
CID: 162656142
Formula: C21H24N6O2
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass392.19607403
Monoisotopic Mass392.19607403
Topological Polar Surface Area77.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity659
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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