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
SMILES / InChI / InChIKey
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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
InChI Key WLCIIQPUMOJJOF-MHECFPHRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
Database Links Click here for help
GtoPdb PubChem SID 348353619
PubChem CID 122379290
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