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Chemical structure of GPBAR-A

GC13880

GPBAR-A

Also known as 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(2-fluorophenyl)-5H-pyrido[3,2-f][1,4]oxazepin-3-one

agonist of bile acid receptor GPBAR1

ChemicalCAS877052-79-4MW484.37FormulaC23H15F7N2O2
CAS number
877052-79-4
Molecular weight
484.37
Formula
C23H15F7N2O2
Solubility
＜9·69mg/ml in ethanol; ＜48·44mg/ml in DMSO
InChIKey
ZIXNJVGTAXRKAP-UHFFFAOYSA-N
Catalogue number
GC13880
Brand
GLPBIO
Computed properties PubChem CID 11656002 · XLogP 5.2 · TPSA 42.4 Ų · H-bond donors 0
XLogP
5.2
TPSA
42.4 Ų
H-bond donors
0
H-bond acceptors
10
Rotatable bonds
3
Heavy atoms
34

SMILES C1C2=C(C=CN=C2OCC(=O)N1CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=CC=C4F

Computed descriptors from PubChem (CID 11656002), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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