XNT - Moligand™ , Activator of Angiotensin-converting enzyme 2, CAS No.X614902, Activator of Angiotensin-converting enzyme 2

CAS: X614902 Cat. No.: X614902 PubChem CID: 337294

GRADE & PURITY Moligand™

Synonyms

86456-22-6|8-((2-(Dimethylamino)ethyl)amino)-5-(hydroxymethyl)-9-oxo-9H-xanthen-2-yl 4-methylbenzenesulfonate|NSC354677|XNT [PMID: 18391097]|9H-Xanthen-9-one, 1-((2-(dimethylamino)ethyl)amino)-4-(hydroxymethyl)-7-(((4-methylphenyl)sulfonyl)oxy)-|9H-Xanthe

Storage

Room temperature

Specifications

Sinonimi

86456-22-6 | 8-((2-(Dimethylamino)ethyl)amino)-5-(hydroxymethyl)-9-oxo-9H-xanthen-2-yl 4-methylbenzenesulfonate | NSC354677 | XNT [PMID: 18391097] | 9H-Xanthen-9-one, 1-((2-(dimethylamino)ethyl)amino)-4-(hydroxymethyl)-7-(((4-methylphenyl)sulfonyl)oxy)- | 9H-Xanthe

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

ACTIVATOR

Meccanismo d'azione

Activator of Angiotensin-converting enzyme 2

Nomi e identificatori

• Sorrisi canonici: OCc1ccc(c2c1oc1ccc(cc1c2=O)OS(=O)(=O)c1ccc(cc1)C)NCCN(C)C
• IUPAC Name: [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate
• InChIKey: SEVKFSGZVZFIMA-UHFFFAOYSA-N
• INCHI: 1S/C25H26N2O6S/c1-16-4-8-19(9-5-16)34(30,31)33-18-7-11-22-20(14-18)24(29)23-21(26-12-13-27(2)3)10-6-17(15-28)25(23)32-22/h4-11,14,26,28H,12-13,15H2,1-3H3
• Isomeri SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)OC4=C(C=CC(=C4C3=O)NCCN(C)C)CO
• PubChem CID: 337294

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: p-Methylbenzenesulfonates Benzenesulfonate esters Chromones Tosyl compounds Arylsulfonic acids and derivatives Benzenesulfonyl compounds Secondary alkylarylamines Pyranones and derivatives Organosulfonic acid esters Vinylogous amides Sulfonyls Heteroaromatic compounds Trialkylamines Oxacyclic compounds Primary alcohols Aromatic alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthone - Chromone - Benzenesulfonate ester - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Pyranone - Secondary aliphatic/aromatic amine - Toluene - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid ester - Pyran - Vinylogous amide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Oxacycle - Aromatic alcohol - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• 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

Obiettivi associati (umani)

ACE2 Tchem Angiotensin-converting enzyme 2 (1 Activities)

Discover Target: ACE2

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

Proprietà chimiche e fisiche

• Peso molecolare: 482.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 482.151 Da
• Monoisotopic Mass: 482.151 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 792.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1