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Elobixibat (hydrate)

CAT: 0804-HY-15790A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15790A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Elobixibat (A 3309; AZD 7806) hydrate is an orally active, bile acid transporter (IBAT) inhibitor with IC50 values ??of 0.53 nM (human IBAT), 0.13 nM (mouse IBAT), and 5.8 nM (canine IBAT) . Elobixibat hydrate can lower LDL cholesterol, increase serum GLP-1, promote colonic motility, and has the potential to treat metabolic syndrome. Elobixibat hydrate can be used in the study of chronic functional constipation (CIC), dyslipidemia, non-alcoholic hepatitis, and liver tumors in the elderly[1][2][3].
CAS Number
1633824-78-8
Product Name Alternative
A 3309 (hydrate) ; AZD 7806 (hydrate)
UNSPSC
12352005
Target
Apical Sodium-Dependent Bile Acid Transporter
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer; Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/elobixibat-hydrate.html
Purity
99.44
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(O)CNC([C@@H](C1=CC=CC=C1)NC(COC2=C(SC)C=C(C3=C2)N(C4=CC=CC=C4)CC(CCCC)(CCCC)CS3(=O)=O)=O)=O.O
Molecular Formula
C36H47N3O8S2
Molecular Weight
713.90
References & Citations
[1]Wong BS, et al. Elobixibat for the treatment of constipation. Expert Opin Investig Drugs. 2013 Feb; 22 (2) :277-84.|[2]Sugiyama Y, et al. Impact of elobixibat on liver tumors, microbiome, and bile acid levels in a mouse model of nonalcoholic steatohepatitis. Hepatol Int. 2023 Dec;17 (6) :1378-1392.|[3]Yamauchi R, et al. Elobixibat, an ileal bile acid transporter inhibitor, ameliorates non-alcoholic steatohepatitis in mice. Hepatol Int. 2021 Apr;15 (2) :392-404.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Elobixibat Hydrate
CAS Number1633824-78-8
PubChem CID121494007
IUPAC Name2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid;hydrate
Molecular FormulaC36H47N3O8S2
Molecular Weight713.9
Topological Polar Surface Area177
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Heavy Atom Count49
Formal Charge0
Complexity1140
SMILES
CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC.O
InChI
InChI=1S/C36H45N3O7S2.H2O/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42;/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42);1H2/t34-;/m1./s1
InChIKey
VARDBGNECHECBX-MDYNBEAQSA-N
Chemical Structure
2D Structure
2D structure of Elobixibat Hydrate
CAS: 1633824-78-8
CID: 121494007
Formula: C36H47N3O8S2
MW: 713.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight713.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Exact Mass713.28045781
Monoisotopic Mass713.28045781
Topological Polar Surface Area177 Ų
Heavy Atom Count49
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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