(4S)-4-({5-[1-(ethoxycarbonyl)cyclobutoxy]-1-phenyl-1H-pyrazol-3-yl}formamido)-5-[4-(ethoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid - Moligand™ , Antagonist of P2Y 12 receptor, CAS No.S609274, Antagonist of P2Y 12 receptor

CAS: S609274 Cat. No.: S609274 PubChem CID: 44126037

GRADE & PURITY Moligand™

Synonyms

compound 4

Storage

Room temperature

Specifications

Synonyms

compound 4

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2Y 12 receptor

Names and Identifiers

• Canonical Smiles: CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(n(n1)c1ccccc1)OC1(CCC1)C(=O)OCC)CCC(=O)O
• IUPAC Name: (4S)-4-({5-[1-(ethoxycarbonyl)cyclobutoxy]-1-phenyl-1H-pyrazol-3-yl}formamido)-5-[4-(ethoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid
• InChIKey: HPSHQEAEJMOGDO-NRFANRHFSA-N
• INCHI: 1S/C29H37N5O9/c1-3-41-27(39)29(13-8-14-29)43-23-19-22(31-34(23)20-9-6-5-7-10-20)25(37)30-21(11-12-24(35)36)26(38)32-15-17-33(18-16-32)28(40)42-4-2/h5-7,9-10,19,21H,3-4,8,11-18H2,1-2H3,(H,30,37)(H,35,36)/t21-/m0/s1
• Isomeric SMILES: CCOC(=O)C1(CCC1)OC2=CC(=NN2C3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N4CCN(CC4)C(=O)OCC
• PubChem CID: 44126037

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Phenylpyrazoles Piperazine carboxylic acids 2-heteroaryl carboxamides Pyrazole-5-carboxamides Alkyl aryl ethers Benzene and substituted derivatives Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Carbamate esters Heteroaromatic compounds Carboxylic acid esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Phenylpyrazole - Piperazine-1-carboxylic acid - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Alkyl aryl ether - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Piperazine - Benzenoid - 1,4-diazinane - Tertiary carboxylic acid amide - Pyrazole - Carbamic acid ester - Azole - Heteroaromatic compound - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Carboxylic acid ester - Azacycle - Carboxylic acid - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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)

P2RY12 Tclin P2Y purinoceptor 12 (1 Activities)

Discover Target: P2RY12

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

P2RY12 Tclin Purinergic receptor P2Y12 (2369 Activities)

Discover Target: P2RY12

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

P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)

Discover Target: P2RY1

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

Mechanisms of Action