A2ti-1 - ≥99% , CAS No.570390-00-0

CAS: 570390-00-0 Cat. No.: A650040 분자식: C₂₀H₂₂N₄O₂S 분자량: 382.48 PubChem CID: 1431565

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

A2ti-1 is a selective and high-affinity annexin A2/S100A10 heterotetramer (A2t) inhibitor with an IC 50 of 24 μM A2ti-1 specifically disrupts the protein-protein interaction (PPI) between A2 and S100A10. A2ti-1 prevents human papillomavirus type 16 ( HPV16 ) infection .

In Vitro

A2ti-1 (compound 1 b) is an annexin A2-S100A10 protein-protein interaction blocker. A2ti-1 (100 μM; for 72 hours) reduces HPV16 PsV infection of HeLa cells in a dose-dependent manner. A2ti-1 (10, 25, 50, 75, 100 μM; 24 hours) significantly reduces CFDA-SE-labelled HPV16 PsV entry into HeLa cells in a dose-dependent manner. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Viability AssayCell Line: HeLa cells Concentration: 100 μM Incubation Time: For 72 hours Result: Reduced HPV16 PsV infection of HeLa cells in a dose-dependent manner with 100% inhibition of infection observed at 100 μM and similar results were observed in HaCaT cells.

Form:Solid

IC50& Target:IC50: 24 μM (A2t)

Specifications

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

A2ti-1 is a selective and high-affinity annexin A2/S100A10 heterotetramer (A2t) inhibitor with an IC 50 of 24 μM. A2ti-1 specifically disrupts the protein-protein interaction (PPI) between A2 and S100A10. A2ti-1 prevents human papillomavirus type 16

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

• 정식 스마일: CCC1=CC=CC=C1N2C(=NN=C2SCC(=O)N)COC3=CC=CC=C3C
• IUPAC Name: 2-[[4-(2-ethylphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• InChIKey: KNQGIFUBCFRGDB-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O2S/c1-3-15-9-5-6-10-16(15)24-19(22-23-20(24)27-13-18(21)25)12-26-17-11-7-4-8-14(17)2/h4-11H,3,12-13H2,1-2H3,(H2,21,25)
• 이성체 SMILES: CCC1=CC=CC=C1N2C(=NN=C2SCC(=O)N)COC3=CC=CC=C3C
• PubChem CID: 1431565
• 분자량: 382.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Toluenes Alkylarylthioethers Alkyl aryl ethers Heteroaromatic compounds Primary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Ether - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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

화학 및 물리적 특성

• 용해성: DMSO : 250 mg/mL (653.63 mM; Need ultrasonic)
• 분자량: 382.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 382.146 Da
• Monoisotopic Mass: 382.146 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 481.000
• 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