RORC2 inverse agonist 66 [PMID: 30130103]   Click here for help

GtoPdb Ligand ID: 10078

Synonyms: example 5 [WO2016046755A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is reported as an orally active, inverse agonist of the nuclear hormone receptor RORγt (RORC2) [2]. RORγt is a drug target that is being expoited for the treatment of autoimmune conditions, as its inhibition reduces production of pro-inflammatory IL-17. The chemical structure is claimed as Example 5 in Pfizer's patent WO2016046755A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 91.02
Molecular weight 497.2
XLogP 4.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)C(=O)Nc1cnc2c(c1C(F)(F)F)c(cn2C)C1CCN(CC1)C(=O)C(C)C
Isomeric SMILES N#Cc1cccc(c1)C(=O)Nc1cnc2c(c1C(F)(F)F)c(cn2C)C1CCN(CC1)C(=O)C(C)C
InChI InChI=1S/C26H26F3N5O2/c1-15(2)25(36)34-9-7-17(8-10-34)19-14-33(3)23-21(19)22(26(27,28)29)20(13-31-23)32-24(35)18-6-4-5-16(11-18)12-30/h4-6,11,13-15,17H,7-10H2,1-3H3,(H,32,35)
InChI Key BIHPJIJLDNUDGH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-cyano-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
Synonyms Click here for help
example 5 [WO2016046755A1]
Database Links Click here for help
BindingDB Ligand 189877
GtoPdb PubChem SID 375973265
PubChem CID 118977746
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