PSB-KK1445   Click here for help

GtoPdb Ligand ID: 13424

Synonyms: compound 50 [PMID: 38885438] | PSB KK1445 | PSBKK1445
Compound class: Synthetic organic
Comment: PSB-KK1445 is reported as a selective agonist at the cannabinoid-like orphan G protein-coupled receptor GPR18 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 80.28
Molecular weight 446.48
XLogP 1.44
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CN1C2=C(C(=O)N(C)C1=O)N(CC3=CC=C(C=C3)F)C(=N2)NCCC4=CNC5=C4C=CC=C5
Isomeric SMILES N1C=C(C2=CC=CC=C12)CCNC3=NC=4N(C(N(C(C4N3CC5=CC=C(C=C5)F)=O)C)=O)C
InChI InChI=1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(25)10-8-15)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)
InChI Key JMZXYZSTEKMPDV-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
Synonyms Click here for help
compound 50 [PMID: 38885438] | PSB KK1445 | PSBKK1445
Database Links Click here for help
Specialist databases
GPCRdb Ligand PSB-KK1445
Other databases
GtoPdb PubChem SID 496703394
PubChem CID 4874768
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UniChem Connectivity Search for chemical match using the InChIKey JMZXYZSTEKMPDV-UHFFFAOYSA-N