PSB-0963 - Moligand™ , Inhibitor of Ecto-5'-Nucleotidase;Inhibitor of ectonucleoside triphosphate diphosphohydrolase 1, CAS No.P612981, Inhibitor of Ecto-5'-Nucleotidase;Inhibitor of ectonucleoside triphosphate diphosphohydrolase 1

CAS: P612981 Cat. No.: P612981 PubChem CID: 91934096

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Ecto-5'-Nucleotidase;Inhibitor of ectonucleoside triphosphate diphosphohydrolase 1

Names and Identifiers

• Canonical Smiles: O=C1c2ccccc2C(=O)c2c1c(N)c(cc2Nc1ccc2c(c1)cc1c(c2)cccc1)S(=O)(=O)[O-]
• IUPAC Name: 1-amino-4-(anthracen-2-ylamino)-9,10-dioxoanthracene-2-sulfonate
• InChIKey: JXFRJOYKTCEJDG-UHFFFAOYSA-M
• INCHI: 1S/C28H18N2O5S/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)21-8-4-3-7-20(21)27(24)31)30-19-10-9-17-11-15-5-1-2-6-16(15)12-18(17)13-19/h1-14,30H,29H2,(H,33,34,35)/p-1
• Isomeric SMILES: C1=CC=C2C=C3C=C(C=CC3=CC2=C1)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)[O-]
• PubChem CID: 91934096

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones Primary aromatic amines Vinylogous amides Sulfonyls Organosulfonic acids Secondary amines Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - Primary aromatic amine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous amide - Ketone - Secondary amine - Amine - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic anion - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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)

ENTPD1 Tchem Ectonucleoside triphosphate diphosphohydrolase 1 (1 Activities)

Discover Target: ENTPD1

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

NT5E Tchem 5'-nucleotidase (1 Activities)

Discover Target: NT5E

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