TAK-828F   Click here for help

GtoPdb Ligand ID: 9867

Synonyms: compound 10 [PMID: 29510038] | TAK-828 | TAK828F
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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).
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(n1)CCN(C2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C)C(=O)C1CC(C1)CC(=O)O
Isomeric SMILES COc1ccc2c(n1)CCN([C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C)C(=O)[C@@H]1C[C@@H](C1)CC(=O)O
InChI InChI=1S/C28H32FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-5,13-15,17,25H,6-12H2,1-3H3,(H,30,35)(H,33,34)/t15-,17+,25-/m1/s1
InChI Key ICMFYVOUDGRBLG-VFHHBZAHSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
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 Click here for help
compound 10 [PMID: 29510038] | TAK-828 | TAK828F
Database Links Click here for help
GtoPdb PubChem SID 363894161
PubChem CID 118622692
RCSB PDB Ligand E3V
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SynPHARM 84981 (in complex with RAR-related orphan receptor-γ)