Name: TAK-828F
Rating: 5 (10 reviews)

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HIT ID:HIT212670578
Cas No:1854901-94-2
常用名:TAK-828F
IUPAC:2-[(1s,3s)-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
IUPAC:2-[(1s,3s)-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
InChI key:ICMFYVOUDGRBLG-VFHHBZAHSA-N

分子式:C28H32FN3O5
分子量:509.578
氢键供体数 (HBD):2
氢键受体数 (HBA):6
LogP:3.838387
SMILES:COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]1C[C@H](CC(O)=O)C1)C(=O)Nc1cc2CCC(C)(C)c2c(F)c1 |wU:6.24,wD:14.15,16.18,(5.33,1.54,;4,2.31,;2.67,1.54,;1.33,2.31,;,1.54,;;-1.33,-.77,;-1.33,-2.31,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;-2.67,-3.08,;-4,-2.31,;-2.67,-4.62,;-1.58,-5.71,;-2.67,-6.8,;-2.67,-8.34,;-1.33,-9.11,;,-8.34,;-1.33,-10.65,;-3.76,-5.71,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-6.67,-.77,;-8,,;-9.47,-.48,;-10.37,.77,;-9.47,2.02,;-8.84,3.42,;-10.8,2.79,;-8,1.54,;-6.67,2.31,;-6.67,3.85,;-5.33,1.54,)|
SMILES:COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]1C[C@H](CC(O)=O)C1)C(=O)Nc1cc2CCC(C)(C)c2c(F)c1 |wU:6.24,wD:14.15,16.18,(5.33,1.54,;4,2.31,;2.67,1.54,;1.33,2.31,;,1.54,;;-1.33,-.77,;-1.33,-2.31,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;-2.67,-3.08,;-4,-2.31,;-2.67,-4.62,;-1.58,-5.71,;-2.67,-6.8,;-2.67,-8.34,;-1.33,-9.11,;,-8.34,;-1.33,-10.65,;-3.76,-5.71,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-6.67,-.77,;-8,,;-9.47,-.48,;-10.37,.77,;-9.47,2.02,;-8.84,3.42,;-10.8,2.79,;-8,1.54,;-6.67,2.31,;-6.67,3.85,;-5.33,1.54,)|

TAK-828F is a potent, selective, and orally available retinoic acid receptor-related orphan receptor γt (RORγt) inverse agonist (IC50=1.9 nM, reporter gene IC50=6.1 nM).

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