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Chemical structure of RORγt inverse agonist 13

GC62349

RORγt inverse agonist 13

Also known as 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid

RORγt inverse agonist 13 (Compound 3i) is a potent, orally active and selective RORγt inverse agonist, with improved drug-like properties, with an IC50 of 63·8 nM

ChemicalCAS2170477-75-3MW513.29FormulaC23H17Cl2F3N2O4
CAS number
2170477-75-3
Molecular weight
513.29
Formula
C23H17Cl2F3N2O4
Solubility
DMSO ： 100 mg/mL (194·82 mM; Need ultrasonic)
InChIKey
ZBAVYJYWRYFFEJ-UHFFFAOYSA-N
Catalogue number
GC62349
Brand
GLPBIO
Computed properties PubChem CID 138583953 · XLogP 5.9 · TPSA 87.7 Ų · H-bond donors 3
XLogP
5.9
TPSA
87.7 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
34

SMILES C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)NC(=O)NCC3=CC=C(C=C3)CC(=O)O)Cl)OC(F)(F)F

Computed descriptors from PubChem (CID 138583953), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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