IWP 4 - ≥98%(HPLC) , CAS No.686772-17-8

CAS: 686772-17-8 Cat. No.: I287229 분자식: C₂₃H₂₀N₄O₃S₃ 분자량: 496.62 EC 번호: 809-827-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-{[3-(2-methoxyphenyl)-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide | HB3066 | N-(6-Methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-3-(2-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl)thio]-acetamid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

2-{[3-(2-methoxyphenyl)-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide | HB3066 | N-(6-Methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-3-(2-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl)thio]-acetamid

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Potent inhibitor of Wnt/β-catenin signaling (IC50= 25 nM). Has minimal effect on Notch and Hedgehog signaling pathways. Induces differentiation of cardiomyocytes from human ESCs and iPSCs.

보관 조건

Store at 2-8°C

배송

Wet ice

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작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

• 정식 스마일: CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5OC)SCC4
• IUPAC Name: 2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• InChIKey: RHUJMHOIQBDFQR-UHFFFAOYSA-N
• INCHI: 1S/C23H20N4O3S3/c1-13-7-8-14-18(11-13)33-22(24-14)26-19(28)12-32-23-25-15-9-10-31-20(15)21(29)27(23)16-5-3-4-6-17(16)30-2/h3-8,11H,9-10,12H2,1-2H3,(H,24,26,28)
• 이성체 SMILES: CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5OC)SCC4
• 분자량: 496.62
• Reaxy-Rn: 19908788
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19908788&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Benzothiazoles Methoxyanilines Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Pyrimidones Alkyl aryl ethers Alkylarylthioethers Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Sulfenyl compounds Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Methoxyaniline - 1,3-benzothiazole - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Aryl thioether - Anisole - Alkylarylthioether - Pyrimidone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Thiazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Sulfenyl compound - Thioether - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CSNK1E Tclin Casein kinase I epsilon (1412 Activities)

Discover Target: CSNK1E

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CAPAN-1 (772 Activities)

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HT-29 (80576 Activities)

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PANC-1 (6144 Activities)

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MIA PaCa-2 (5949 Activities)

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HEK293 (82097 Activities)

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SW-620 (52400 Activities)

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관련 대상(비인간)

Danio rerio (3092 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 0.5, Max Conc. mM: 1
• 분자량: 496.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 496.07 Da
• Monoisotopic Mass: 496.07 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 851.000
• 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

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 686772-17-8, the molecular formula is C23H20N4O3S3, and the molecular weight is 496.62 g/mol. InChIKey RHUJMHOIQBDFQR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.