PSB1114 - Moligand™ , Agonist of P2Y 2 receptor, CAS No.P612985, Agonist of P2Y 2 receptor

CAS: P612985 Cat. No.: P612985 PubChem CID: 52952605

GRADE & PURITY Moligand™

Synonyms

PSB 1114;PSB-1114

Storage

Room temperature

Specifications

Synonyms

PSB 1114;PSB-1114

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of P2Y 2 receptor

Names and Identifiers

Canonical Smiles

O[C@@H]1[C@@H](COP(=O)(OP(=O)(C(P(=O)(O)O)(F)F)O)O)O[C@H]([C@@H]1O)n1ccc(=S)[nH]c1=O

IUPAC Name

({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}difluoromethyl)phosphonic acid

InChIKey

DFGBPSGNGNHNQM-XVFCMESISA-N

INCHI

1S/C10H15F2N2O13P3S/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)25-3-4-6(15)7(16)8(26-4)14-2-1-5(31)13-9(14)17/h1-2,4,6-8,15-16H,3H2,(H,21,22)(H,23,24)(H,13,17,31)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1

Isomeric SMILES

C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O

PubChem CID

52952605

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Pentoses
            • Level7 Pentose phosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides - Pentoses
• Direct Parent: Pentose phosphates
• Alternative Parents: Glycosylamines Monosaccharide phosphates Bisphosphonates Pyrimidones Pyrimidinethiones Monoalkyl phosphates Hydropyrimidines Thiolactams Heteroaromatic compounds Oxolanes Organic phosphonic acids Ureas Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Alkyl fluorides Organofluorides Organonitrogen compounds Organophosphorus compounds Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Bisphosphonate - Monoalkyl phosphate - Pyrimidone - Pyrimidinethione - Hydropyrimidine - Organic phosphoric acid derivative - Alkyl phosphate - Phosphoric acid ester - Pyrimidine - Heteroaromatic compound - Organophosphonic acid - Organophosphonic acid derivative - Oxolane - Thiolactam - Secondary alcohol - Urea - 1,2-diol - Organoheterocyclic compound - Oxacycle - Azacycle - Alcohol - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alkyl halide - Organosulfur compound - Alkyl fluoride - Organophosphorus compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
• 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)

P2RY2 Tclin P2Y purinoceptor 2 (1 Activities)

Discover Target: P2RY2

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

P2RY6 Tchem Pyrimidinergic receptor P2Y6 (717 Activities)

Discover Target: P2RY6

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

P2RY4 Tchem Pyrimidinergic receptor P2Y4 (598 Activities)

Discover Target: P2RY4

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

P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)

Discover Target: P2RY2

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

Mechanisms of Action