WYE-175761 - ≥98% , CAS No.92966-73-9

CAS: 92966-73-9 Cat. No.: W417971 Formula: C₁₆H₁₆N₂O₂S₂ Peso molecolare: 332.4 PubChem CID: 768655

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

CTP inhibitor; Inhibitor of the mitochondrial citrate transport protein;

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

ALogP

1.841

Conteggio HBD

1

Legame rotabile

5

Nomi e identificatori

Pubchem Sid

508811141

Sorrisi canonici

CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC3=C(C=C2)SC(=N3)C

IUPAC Name

N,4-dimethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide

InChIKey

HPZSZQVTMGNBSD-UHFFFAOYSA-N

INCHI

1S/C16H16N2O2S2/c1-11-4-7-14(8-5-11)22(19,20)18(3)13-6-9-16-15(10-13)17-12(2)21-16/h4-10H,1-3H3

Isomeri SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC3=C(C=C2)SC(=N3)C

PubChem CID

768655

Peso molecolare

332.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzothiazoles Benzenesulfonyl compounds Organosulfonamides Thiazoles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - 1,3-benzothiazole - Benzenesulfonyl group - Organosulfonic acid amide - Azole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

Discover Target: APOBEC3G

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

Explore this target

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 332.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 332.065 Da
• Monoisotopic Mass: 332.065 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 483.000
• 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