CR6086   Click here for help

GtoPdb Ligand ID: 9845

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CR6086 is a potent and selective prostaglandin E2 receptor 4 (EP4) antagonist that that is being investigated for immunomodulatory potential, that may be suitable for the treatment of rheumatoid arthritis [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 69.64
Molecular weight 472.2
XLogP 5.23
No. Lipinski's rules broken 1
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Canonical SMILES O=C(C1CC2(CCN1Cc1ccc(cc1)C(F)(F)F)CC2)NC1(CC1)c1ccc(cc1)C(=O)O
Isomeric SMILES O=C([C@H]1CC2(CCN1Cc1ccc(cc1)C(F)(F)F)CC2)NC1(CC1)c1ccc(cc1)C(=O)O
InChI InChI=1S/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34)/t21-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-{1-[(5R)-6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-5-amido]cyclopropyl}benzoic acid
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Specialist databases
GPCRdb Ligand CR6086
Other databases
GtoPdb PubChem SID 363894139
PubChem CID 133081958
Search Google for chemical match using the InChIKey CADWTPLFEZSAHM-OAQYLSRUSA-N
Search Google for chemicals with the same backbone CADWTPLFEZSAHM
UniChem Compound Search for chemical match using the InChIKey CADWTPLFEZSAHM-OAQYLSRUSA-N
UniChem Connectivity Search for chemical match using the InChIKey CADWTPLFEZSAHM-OAQYLSRUSA-N