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Chemical structure of HEC96719

GC73416

HEC96719

Also known as 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid

HEC96719 is a selective and orally active tricyclic farnesoid X receptor (FXR) agonist with EC50 values of 1·37 and 1·55 nM, respectively

ChemicalCAS2181834-03-5MW549.4FormulaC29H22Cl2N2O5
CAS number
2181834-03-5
Molecular weight
549.4
Formula
C29H22Cl2N2O5
Solubility
DMSO : 100 mg/mL (182·02 mM; Need ultrasonic)
InChIKey
JZJOXLSYULKNLW-UHFFFAOYSA-N
Catalogue number
GC73416
Brand
GLPBIO
Computed properties PubChem CID 138675487 · XLogP 6.3 · TPSA 94.7 Ų · H-bond donors 1
XLogP
6.3
TPSA
94.7 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
38

SMILES C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=NC5=C(C=C4)OC6=C(CC57CC7)C=CC(=C6)C(=O)O

Computed descriptors from PubChem (CID 138675487), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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