TAK-828F

Ligand id: 9867

Name: TAK-828F

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 108.83
Molecular weight 509.23
XLogP 3.23
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
Synonyms
compound 10 [PMID: 29510038] | TAK-828 | TAK828F
Comments
TAK-828F is a potent, selective, and orally available novel retinoic acid receptor-related orphan receptor γt (RORγt) inverse agonist [6,12]. The X-ray structure of RORγt in complex with TAK-828F has been submitted to the Protein Data Bank (6BR3).
Database Links
GtoPdb PubChem SID 363894161
PubChem CID 118622692
RCSB PDB Ligand E3V
Search Google for chemical match using the InChIKey ICMFYVOUDGRBLG-VFHHBZAHSA-N
Search Google for chemicals with the same backbone ICMFYVOUDGRBLG
Search UniChem for chemical match using the InChIKey ICMFYVOUDGRBLG-VFHHBZAHSA-N
Search UniChem for chemicals with the same backbone ICMFYVOUDGRBLG
SynPHARM 84981 (in complex with RAR-related orphan receptor-γ)