Sarpogrelate Hydrochloride - ≥98% , CAS No.135159-51-2

CAS: 135159-51-2 Cat. No.: S132232 Molecular Weight: 465.97 EC Number: 663-199-9 PubChem CID: 444005

GRADE & PURITY ≥98%

Synonyms

4-(1-(dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yloxy)-4-oxobutanoic acid hydrochloride | UNII-FQN8N8QP1B | AC-1598 | Sarpogrelate (hydrochloride) | Butanedioic acid 1-[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl]

Storage

Room temperature

Shipped In

Normal

Overview

Sarpogrelate(MCI-9042) hydrochloride, a selective 5-HT2 antagonist, has been widely used as an anti-platelet agent for the treatment of PAD.
Soluble in water (25 mM), DMSO (100 mM), and methanol.

Specifications

Synonyms

4-(1-(dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yloxy)-4-oxobutanoic acid hydrochloride | UNII-FQN8N8QP1B | AC-1598 | Sarpogrelate (hydrochloride) | Butanedioic acid 1-[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl]

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective 5-HT2Areceptor antagonist (pKivalues are 8.52, 7.43 and 6.57 for 5-HT2A, 5-HT2Cand 5-HT2Breceptors respectively). Displays selectivity over 5-HT1, 5-HT3, 5-HT4H1, H2, M3, α1-adrenergic, α2-adrenergic andβ-adrenergic receptors. Displays cardioprote

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189819
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189819
• Canonical Smiles: CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O.Cl
• IUPAC Name: 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;hydrochloride
• InChIKey: POQBIDFFYCYHOB-UHFFFAOYSA-N
• INCHI: 1S/C24H31NO6.ClH/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27);1H
• Isomeric SMILES: CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O.Cl
• WGK Germany: 3
• PubChem CID: 444005
• Molecular Weight: 465.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers Dicarboxylic acids and derivatives Trialkylamines Carboxylic acid esters Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Amino acid - Carboxylic acid ester - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Ether - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Hydrochloride - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Associated Targets(Human)

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adra1b Adrenergic receptor alpha-1 (5652 Activities)

Discover Target: Adra1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

Discover Target: Htr2b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 11.65, Max Conc. mM: 25; Solvent:DMSO, Max Conc. mg/mL: 46.6, Max Conc. mM: 100
• Molecular Weight: 466.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 465.192 Da
• Monoisotopic Mass: 465.192 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 540.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3