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

GC31395

PX20606 trans racemate (PX-102 trans racemate)

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 racemate (PX-102 trans racemate) (PX-102 trans racemate) is a FXR agonist with EC50s of 32 and 34 nM for FXR in FRET and M1H assay, respectively

ChemicalCAS1268244-85-4MW554.85FormulaC29H22Cl3NO4
CAS number
1268244-85-4
Molecular weight
554.85
Formula
C29H22Cl3NO4
Solubility
DMSO ： 100 mg/mL (180·23 mM; Need ultrasonic)
InChIKey
XBUXXJUEBFDQHD-NHCUHLMSSA-N
Catalogue number
GC31395
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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