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Chemical structure of (-)-PX20606 trans isomer ((-)-PX-102 trans isomer)

GC31386

(-)-PX20606 trans isomer ((-)-PX-102 trans isomer)

Also known as 4-[(1S,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

(-)-PX20606 trans isomer ((-)-PX-102 trans isomer) is a FXR agonist with EC50s of 18 and 29 nM for FXR in FRET and M1H assay, respectively

ChemicalCAS1268244-88-7MW554.85FormulaC29H22Cl3NO4
CAS number
1268244-88-7
Molecular weight
554.85
Formula
C29H22Cl3NO4
Solubility
Ethanol ： ≥ 50 mg/mL (90·11 mM)
InChIKey
XBUXXJUEBFDQHD-NHCUHLMSSA-N
Catalogue number
GC31386
Brand
GLPBIO
Computed properties PubChem CID 118374999 · XLogP 7.6 · TPSA 72.6 Ų · H-bond donors 1
XLogP
7.6
TPSA
72.6 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
8
Heavy atoms
37

SMILES C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)[C@H]5C[C@@H]5C6=CC=C(C=C6)C(=O)O)Cl

Computed descriptors from PubChem (CID 118374999), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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