Alvimopan Dihydrate Labeled d7 - 10mM in DMSO , CAS No.170098-38-1

CAS: 170098-38-1 Cat. No.: A422097 分子式: C₂₅H₃₆N₂O₆ 分子量: 460.6 EC番号: 814-137-6

GRADE & PURITY 10mM in DMSO

Synonyms

Alvimopan (USAN) | ADL-8-2698 | Glycine, N-(2-((4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, dihydrate, (3R-(1(S*),3alpha,4alpha))- | Alvimopan [USAN:INN:BAN] | BA164152 | 2-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimet

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

Alvimopan (USAN) | ADL-8-2698 | Glycine, N-(2-((4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, dihydrate, (3R-(1(S*),3alpha,4alpha))- | Alvimopan [USAN:INN:BAN] | BA164152 | 2-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimet

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

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 (Ki

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

パブケム・シド

528773163

カノニカル・スマイル

CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)O.O.O

IUPAC Name

2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid;dihydrate

InChIKey

USPVLEIQIUNQGE-DBFLIVQGSA-N

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

異性体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

分子量

460.6

Reaxy-Rn

43413865

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43413865&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 460.600 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 460.257 Da
• Monoisotopic Mass: 460.257 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 33
• 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: 3

XLogP3