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Alvimopan (dihydrate) (Standard)

CAT: 0804-HY-76657AR-01Size: 5 mgDry Ice: NoHazardous: No
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Description
Alvimopan (dihydrate) (Standard) is the analytical standard of Alvimopan (dihydrate) . This product is intended for research and analytical applications. Alvimopan dihydrate (ADL 8-2698 dihydrate) is a potent, selective, orally active and reversible μ-opioid receptor antagonist, with an IC50 of 1.7 nM. Alvimopan dihydrate has selectivity for μ-opioid receptor (Ki=0.47 nM) over κ- and δ-opioid receptors (Kis=100, 12 nM, respectively) . Alvimopan dihydrate can be used for the research of postoperative ileus[1][2][3].
CAS Number
170098-38-1
Product Name Alternative
ADL 8-2698 dihydrate (Standard) ; LY 246736 dihydrate (Standard)
UNSPSC
12352005
Target
Opioid Receptor; Reference Standards
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling; Others
Field of Research
Neurological Disease; Cancer
Assay Protocol
https://www.medchemexpress.com/alvimopan-dihydrate-standard.html
Smiles
OC1=CC=CC([C@@]2(C)[C@@H](C)CN(C[C@H](CC3=CC=CC=C3)C(NCC(O)=O)=O)CC2)=C1.O.O
Molecular Formula
C25H36N2O6
Molecular Weight
460.56
References & Citations
[1]Bourdonnec BL, et, al. Novel trans-3,4-dimethyl-4- (3-hydroxyphenyl) piperidines as mu opioid receptor antagonists with improved opioid receptor selectivity profiles. Bioorg Med Chem Lett. 2008 Mar 15;18 (6) :2006-12.|[2]Erowele GI, et, al. Alvimopan (Entereg), a Peripherally Acting mu-Opioid Receptor Antagonist For Postoperative Ileus. P T. 2008 Oct;33 (10) :574-83.|[3]Meerveld BG, et, al. Preclinical studies of opioids and opioid antagonists on gastrointestinal function. Neurogastroenterol Motil. 2004 Oct;16 Suppl 2:46-53.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Alvimopan dihydrate
CAS Number170098-38-1
PubChem CID5488547
IUPAC Name2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid;dihydrate
Molecular FormulaC25H36N2O6
Molecular Weight460.6
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity606
SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O.O.O
InChI
InChI=1S/C25H32N2O4.2H2O/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19;;/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30);2*1H2/t18-,20-,25+;;/m0../s1
InChIKey
USPVLEIQIUNQGE-DBFLIVQGSA-N
Chemical Structure
2D Structure
2D structure of Alvimopan dihydrate
CAS: 170098-38-1
CID: 5488547
Formula: C25H36N2O6
MW: 460.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass460.25733687
Monoisotopic Mass460.25733687
Topological Polar Surface Area91.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3602598-01Alvimopan dihydrate
T22238Alvimopan dihydrate (LY246736 dihydrate)
A14991-5Alvimopan dihydrate 5mg
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A14991-10Alvimopan dihydrate 10mg
A14991-2Alvimopan dihydrate 2mg
sc-353006Alvimopan Dihydrate Labeled d7
12852-01Disodium Tartrate Dihydrate Calibration Standard (For Karl Fischer Titration), 99.5%
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