LDN 27219 - ≥99%(HPLC) , CAS No.312946-37-5

CAS: 312946-37-5 Cat. No.: L286972 분자식: C₂₀H₁₆N₄O₂S₂ 분자량: 408.5 EC 번호: 806-054-9

GRADE & PURITY ≥99%(HPLC)

Synonyms

2-[(3,4-Dihydro-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)thio]acetic acid hydrazide | 2-((4-oxo-3,5-diphenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)acetohydrazide | SR-01000438687 | HMS599L05 | SR-01000438687-1 | 2-[(4-oxo-3,5-diphenyl-3,4-dihyd

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

2-[(3,4-Dihydro-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)thio]acetic acid hydrazide | 2-((4-oxo-3,5-diphenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)acetohydrazide | SR-01000438687 | HMS599L05 | SR-01000438687-1 | 2-[(4-oxo-3,5-diphenyl-3,4-dihyd

사양 및 순도

≥99%(HPLC)

생화학 및 생리적 메커니즘

Transglutaminase 2 (TG2) inhibitor (IC50= 0.25μM). Binds at GTPase site; reversible.

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥99%(HPLC)

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C(=N3)SCC(=O)NN)C4=CC=CC=C4
• IUPAC Name: 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
• InChIKey: WLBUICQBNZXIDJ-UHFFFAOYSA-N
• INCHI: 1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25)
• 이성체 SMILES: C1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C(=N3)SCC(=O)NN)C4=CC=CC=C4
• 분자량: 408.5
• Reaxy-Rn: 9948404
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9948404&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: Pyrimidones Alkylarylthioethers Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Lactams Carboxylic acid hydrazides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Carboxylic acid hydrazide - Lactam - Carboxylic acid derivative - Azacycle - Thioether - Sulfenyl compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - 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)

TGM2 Tchem Protein-glutamine gamma-glutamyltransferase 2 (2 Activities)

Discover Target: TGM2

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

TGM2 Tchem Protein-glutamine gamma-glutamyltransferase (1221 Activities)

Discover Target: TGM2

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

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: Solvent:DMSO, Max Conc. mg/mL: 40.85, Max Conc. mM: 100
• 분자량: 408.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 408.071 Da
• Monoisotopic Mass: 408.071 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 617.000
• 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

참고 문헌

1. Junyang Li, Bingjie Mei, Lu Feng, Xiaoxin Wang, Dengfeng Wang, Jianming Huang, Guonan Zhang.  (2024)  Amitriptyline revitalizes ICB response via dually inhibiting Kynurenine/indole and serotonin pathways of tryptophan metabolism in ovarian cancer.  iScience,      [PMID:39759009] [10.1016/j.isci.2024.111488]

자주 묻는 질문

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

This product is supplied at ≥99% 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 312946-37-5, the molecular formula is C20H16N4O2S2, and the molecular weight is 408.5 g/mol. InChIKey WLBUICQBNZXIDJ-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.