GNE-3500   Click here for help

GtoPdb Ligand ID: 9660

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GNE-3500 is a potent, selective, and orally bioavailable retinoic acid receptor-related orphan receptor C (RORC or RORγ) inverse agonist, being evaluated for anti-inflammatory potential [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 0
Rotatable bonds 5
Topological polar surface area 69.31
Molecular weight 459.2
XLogP 3.57
No. Lipinski's rules broken 0
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Canonical SMILES CC1CCC(S(=O)(=O)N1Cc1ccc(cc1F)N1CCN(CC1)C(=O)C)c1ccccc1
Isomeric SMILES C[C@H]1CC[C@@H](S(=O)(=O)N1Cc1ccc(cc1F)N1CCN(CC1)C(=O)C)c1ccccc1
InChI InChI=1S/C24H30FN3O3S/c1-18-8-11-24(20-6-4-3-5-7-20)32(30,31)28(18)17-21-9-10-22(16-23(21)25)27-14-12-26(13-15-27)19(2)29/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3/t18-,24+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 348353619
PubChem CID 122379290
Search Google for chemical match using the InChIKey WLCIIQPUMOJJOF-MHECFPHRSA-N
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UniChem Connectivity Search for chemical match using the InChIKey WLCIIQPUMOJJOF-MHECFPHRSA-N