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Alvimopan monohydrate , CAS No.1383577-62-5

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Item Number
A650310
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A650310-2mg
2mg
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$80.90

Basic Description

Synonyms DTXSID30160641 | Q27254326 | Alvimopan (monohydrate) | Glycine,N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, dihydrate | 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propa
Biochemical and Physiological Mechanisms Alvimopan monohydrate (ADL 8-2698 monohydrate) is a potent, selective, orally active and reversible μ-opioid receptor antagonist, with an IC 50 of 1.7 nM. Alvimopan monohydrate has selectivity for μ-opioid receptor ( K i =0.47 nM) over κ- and δ-opioid rec
Storage Temp Store at -20°C
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Product Description

Alvimopan monohydrate (ADL 8-2698 monohydrate) is a potent, selective, orally active and reversible μ-opioid receptor antagonist, with an IC 50 of 1.7 nM. Alvimopan monohydrate has selectivity for μ-opioid receptor ( K i =0.47 nM) over κ- and δ-opioid receptors ( K i s=100, 12 nM, respectively). Alvimopan monohydrate can be used for the research of postoperative ileus

In Vitro

Alvimopan inhibits the loperamide-stimulated [ 35 S]GTPγS binding to membranes containing the cloned human μ-opioid receptor, with an IC 50 of 1.7 nM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Alvimopan (0.1-1.0 mg/kg; p.o.) partially antagonizes the slowing of small intestinal transit of 113 Sn-labelled microspheres in rats. Alvimopan (3 mg/kg; p.o.) has no effect on the visceromotor behavioural responses (VMR) induced by noxious colorectal distension (CRD) in conscious rats. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:μ Opioid Receptor/MOR

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organic acids and derivatives
Class Peptidomimetics
Subclass Hybrid peptides
Intermediate Tree Nodes Not available
Direct Parent Hybrid peptides
Alternative Parents N-acyl-alpha amino acids  Phenylpiperidines  Beta amino acids and derivatives  1-hydroxy-2-unsubstituted benzenoids  1-hydroxy-4-unsubstituted benzenoids  Aralkylamines  Fatty amides  Benzene and substituted derivatives  Trialkylamines  Secondary carboxylic acid amides  Amino acids  Monocarboxylic acids and derivatives  Azacyclic compounds  Carboxylic acids  Hydrocarbon derivatives  Organic oxides  Organopnictogen compounds  Carbonyl compounds  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents Hybrid peptide - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Phenylpiperidine - Beta amino acid or derivatives - Alpha-amino acid or derivatives - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Piperidine - Fatty acyl - Fatty amide - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
External Descriptors Not available

Names and Identifiers

IUPAC Name 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid;hydrate
INCHI InChI=1S/C25H32N2O4.H2O/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);1H2/t18-,20-,25+;/m0./s1
InChIKey XSTFUWQLHMJPFG-NABRLNOVSA-N
Smiles CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)O.O
Isomeric 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
Molecular Weight 442.5
Reaxy-Rn 25704468
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25704468&ln=

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 442.500 g/mol
XLogP3
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 8
Exact Mass 442.247 Da
Monoisotopic Mass 442.247 Da
Topological Polar Surface Area 90.900 Ų
Heavy Atom Count 32
Formal Charge 0
Complexity 606.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 2

Solution Calculators

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