compound 14f [PMID: 35063894]   Click here for help

GtoPdb Ligand ID: 11936

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is an orally bioavailable inhibitor of the chemerin receptor 1 (CMKLR1) [1]. It is intended to regualte IFN production by plasmacytoid dendritic cells in autoinflammatory diseases.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 174.88
Molecular weight 619.19
XLogP 5.83
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1CC1)C1CC1)CC1CC1)C)c1[nH]oc(=O)n1
Isomeric SMILES C[C@@H](N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(s1)C1CC1)c1ccc(cc1)c1cc(C)ccc1c1nc(=O)o[nH]1
InChI InChI=1S/C31H33N5O5S2/c1-17-3-14-24(28-33-31(38)41-34-28)25(15-17)21-8-6-20(7-9-21)18(2)36(16-19-4-5-19)30-32-26(27(42-30)22-10-11-22)29(37)35-43(39,40)23-12-13-23/h3,6-9,14-15,18-19,22-23H,4-5,10-13,16H2,1-2H3,(H,35,37)(H,33,34,38)/t18-/m1/s1
InChI Key FQGLCYYIHLNVRG-GOSISDBHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(cyclopropanesulfonyl)-5-cyclopropyl-2-[(cyclopropylmethyl)[(1R)-1-[5'-methyl-2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]ethyl]amino]-1,3-thiazole-4-carboxamide
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 14f [PMID: 35063894]
Other databases
GtoPdb PubChem SID 461663491
PubChem CID 162679547
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