ESI-08 - Moligand™,≥99% , CAS No.301177-43-5

CAS: 301177-43-5 Cat. No.: E646947 분자식: C₂₀H₂₃N₃OS 분자량: 353.48 PubChem CID: 135473051

GRADE & PURITY Moligand™, ≥99%

Synonyms

4-Cyclohexyl-2-((2,5-dimethylbenzyl)thio)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

ESI-08 is a potent and selective EPAC antagonist, which can completely inhibit both EPAC1 and EPAC2 (IC50 of 8.4 μM) activity. ESI-08 selectively blocks cAMP-induced EPAC activation, but does not inhibit cAMP-mediated PKA activation

Specifications

동의어

4-Cyclohexyl-2-((2,5-dimethylbenzyl)thio)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

사양 및 순도

Moligand™,≥99%

생화학 및 생리적 메커니즘

ESI-08 is a potent and selective EPAC antagonist, which can completely inhibit both EPAC1 and EPAC2 ( IC 50 of 8.4 μM) activity. ESI-08 selectively blocks cAMP-induced EPAC activation, but does not inhibit cAMP-mediated PKA activation.

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

순수함

≥99%

이름과 식별자

• 정식 스마일: CC1=CC(=C(C=C1)C)CSC2=NC(=C(C(=O)N2)C#N)C3CCCCC3
• IUPAC Name: 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
• InChIKey: LSHOSZQLVLPEGG-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3OS/c1-13-8-9-14(2)16(10-13)12-25-20-22-18(15-6-4-3-5-7-15)17(11-21)19(24)23-20/h8-10,15H,3-7,12H2,1-2H3,(H,22,23,24)
• 이성체 SMILES: CC1=CC(=C(C=C1)C)CSC2=NC(=C(C(=O)N2)C#N)C3CCCCC3
• PubChem CID: 135473051
• 분자량: 353.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • 분류 Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 분류: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: p-Xylenes Pyrimidones Alkylarylthioethers Hydropyrimidines Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - P-xylene - Xylene - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Sulfenyl compound - Nitrile - Carbonitrile - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

관련 대상(인간)

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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

관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (282.90 mM; ultrasonic and warming and heat to 60°C)
• 감도: light sensitive
• 분자량: 353.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 353.156 Da
• Monoisotopic Mass: 353.156 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 624.000
• 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