icanbelimod   Click here for help

GtoPdb Ligand ID: 12098

Synonyms: compound 2 [WO2015039587A1] | S1p-receptor-agonist-1 | YUN88562
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Icanbelimod (chemical structure extracted from WHO proposed INN list 127) is a S1P receptor agonist that has immunomodulatory action. The structure can be found in patent WO2015039587A1 (Suzhou Kangnaide Biopharmaceutical) [1]. Icanbelimod is selective for S1P1 receptor compared to S1P3 receptor,
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 79.46
Molecular weight 409.18
XLogP 5.19
No. Lipinski's rules broken 1
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Canonical SMILES CC(Cc1ccc(cc1)c1onc(n1)c1ccc(c(c1)F)CN1CC(C1)C(=O)O)C
Isomeric SMILES Fc1c(ccc(c1)c1noc(n1)c1ccc(cc1)CC(C)C)CN1CC(C1)C(=O)O
InChI InChI=1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
12402 icanbelimod
Synonyms Click here for help
compound 2 [WO2015039587A1] | S1p-receptor-agonist-1 | YUN88562
Database Links Click here for help
Specialist databases
GPCRdb Ligand icanbelimod
Other databases
CAS Registry No. 1514888-56-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL4097139
GtoPdb PubChem SID 472319220
PubChem CID 117972004
RCSB PDB Ligand 7I4, 7I4
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UniChem Compound Search for chemical match using the InChIKey YBIFMTGYWXNIRZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YBIFMTGYWXNIRZ-UHFFFAOYSA-N