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AAA-10

CAT: 0804-HY-145147-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145147-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AAA-10 is an orally active gut bacterial bile salt hydrolases (BSH) inhibitor, with IC50s of 10 nM, 80 nM against B. theta rBSH and B. longum rBSH respectively[1].
CAS Number
2758171-70-7
UNSPSC
12352100
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/aaa-10.html
Concentration
10mM
Purity
98.0
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
C[C@H](CCC(CF)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C
Molecular Formula
C25H41FO5S
Molecular Weight
472.65
References & Citations
[1]Adhikari AA, et al. A Gut-Restricted Lithocholic Acid Analog as an Inhibitor of Gut Bacterial Bile Salt Hydrolases. ACS Chem Biol. 2021;16 (8) :1401-1412.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 162641699
CAS Number2758171-70-7
PubChem CID162641699
IUPAC Name[(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
Molecular FormulaC25H41FO5S
Molecular Weight472.7
XLogP6.4
Topological Polar Surface Area89.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity810
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
InChI
InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey
MVPISWRWXKQVBV-CIQXVCGBSA-N
Chemical Structure
2D Structure
2D structure of CID 162641699
CAS: 2758171-70-7
CID: 162641699
Formula: C25H41FO5S
MW: 472.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.7
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass472.26587374
Monoisotopic Mass472.26587374
Topological Polar Surface Area89.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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