PSB-6426 - Moligand™ , Inhibitor of ectonucleoside triphosphate diphosphohydrolase 2, CAS No.P612993, Inhibitor of ectonucleoside triphosphate diphosphohydrolase 2

CAS: P612993 Cat. No.: P612993 PubChem CID: 24949079

GRADE & PURITY Moligand™

Synonyms

compound 19a

Storage

Room temperature

Specifications

Synonyms

compound 19a

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of ectonucleoside triphosphate diphosphohydrolase 2

Names and Identifiers

Canonical Smiles

CCOP(=O)(Cc1ccc(cc1)NC(=O)CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)OCC

IUPAC Name

(2S,3S,4R,5R)-N-[2-[4-(diethoxyphosphorylmethyl)anilino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

InChIKey

AEVBPXDFDKBGLT-YOUFYPILSA-N

INCHI

1S/C22H29N4O10P/c1-3-34-37(33,35-4-2)12-13-5-7-14(8-6-13)24-16(28)11-23-20(31)19-17(29)18(30)21(36-19)26-10-9-15(27)25-22(26)32/h5-10,17-19,21,29-30H,3-4,11-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27,32)/t17-,18+,19-,21+/m0/s1

Isomeric SMILES

CCOP(=O)(CC1=CC=C(C=C1)NC(=O)CNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)OCC

PubChem CID

24949079

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 Glycosylamines Anilides N-arylamides Dialkyl alkylphosphonates Pyrimidones Hydropyrimidines Phosphonic acid esters Oxolanes Heteroaromatic compounds Vinylogous amides Secondary alcohols Lactams Secondary carboxylic acid amides 1,2-diols Ureas Oxacyclic compounds Azacyclic compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Glycosyl compound - N-glycosyl compound - Anilide - N-arylamide - Dialkyl alkylphosphonate - Pyrimidone - Phosphonic acid diester - Monocyclic benzene moiety - Hydropyrimidine - Phosphonic acid ester - Pyrimidine - Benzenoid - Heteroaromatic compound - Oxolane - Vinylogous amide - Organophosphonic acid derivative - Urea - Secondary carboxylic acid amide - Secondary alcohol - 1,2-diol - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Alcohol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organophosphorus 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)

ENTPD2 Tchem Ectonucleoside triphosphate diphosphohydrolase 2 (1 Activities)

Discover Target: ENTPD2

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

ENTPD8 Tbio Ectonucleoside triphosphate diphosphohydrolase 8 (96 Activities)

Discover Target: ENTPD8

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

ENTPD3 Tchem Ectonucleoside triphosphate diphosphohydrolase 3 (108 Activities)

Discover Target: ENTPD3

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

Associated Targets(non-human)

ENTPD1 Ectonucleoside triphosphate diphosphohydrolase 1 (16 Activities)

Discover Target: ENTPD1

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

Entpd2 Ectonucleoside triphosphate diphosphohydrolase 2 (37 Activities)

Discover Target: Entpd2

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

Mechanisms of Action

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is P612993. InChIKey AEVBPXDFDKBGLT-YOUFYPILSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.