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Chemical structure of AAA-10

GC64241

AAA-10

Also known as [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-fluoro-5-oxohexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

AAA-10 is an orally active gut bacterial bile salt hydrolases (BSH) inhibitor, with IC50s of 10 nM, 80 nM against B

ChemicalCAS2758171-70-7MW472.65FormulaC25H41FO5S
CAS number
2758171-70-7
Molecular weight
472.65
Formula
C25H41FO5S
Solubility
DMSO ： 50 mg/mL (105·79 mM; Need ultrasonic)
InChIKey
MVPISWRWXKQVBV-CIQXVCGBSA-N
Catalogue number
GC64241
Brand
GLPBIO
Computed properties PubChem CID 162641699 · XLogP 6.4 · TPSA 89.1 Ų · H-bond donors 1
XLogP
6.4
TPSA
89.1 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
32

SMILES C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C

Computed descriptors from PubChem (CID 162641699), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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