MRL-871   Click here for help

GtoPdb Ligand ID: 10642

Synonyms: MRL871
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MRL-871 is a negative allosteric modulator of the nuclear hormone receptor RORγt [1,3]. It binds to a site in the receptor's ligand binding domain that is distal to the canonical ortherosteric binding site.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 72.19
Molecular weight 444.05
XLogP 6.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1ccc(cc1)c1nn(c2c1cccc2)C(=O)c1c(Cl)cccc1C(F)(F)F
Isomeric SMILES OC(=O)c1ccc(cc1)c1nn(c2c1cccc2)C(=O)c1c(Cl)cccc1C(F)(F)F
InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)
InChI Key DANLZOIRUUHIIX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid
Synonyms Click here for help
MRL871
Database Links Click here for help
BindingDB Ligand 50106301
CAS Registry No. 1392809-08-3 (source: PubChem)
ChEMBL Ligand CHEMBL3598140
GtoPdb PubChem SID 404859089
PubChem CID 68159303
RCSB PDB Ligand 4F1
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