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Chemical structure of FXR antagonist 1

GC71156

FXR antagonist 1

Also known as 2-[[(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-butanoyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid

FXR antagonist 1 (compound F6) is an orally active and selective intestinal FXR antagonist (IC50=2·1 μM)

ChemicalCAS2295804-68-9MW585.86FormulaC36H59NO5
CAS number
2295804-68-9
Molecular weight
585.86
Formula
C36H59NO5
Solubility
DMSO ： 100 mg/mL (170·69 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
CLKCLHBPLVDIOB-VCXUAKCGSA-N
Catalogue number
GC71156
Brand
GLPBIO
Computed properties PubChem CID 168277605 · XLogP 9 · TPSA 92.7 Ų · H-bond donors 2
XLogP
9
TPSA
92.7 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
8
Heavy atoms
42

SMILES CCCC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)NCC(=O)O)C(C)C)C

Computed descriptors from PubChem (CID 168277605), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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