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

CAS: 312946-37-5 Cat. No.: L286972 Peso molecular: 408.5 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥99%(HPLC)

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: C1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C(=N3)SCC(=O)NN)C4=CC=CC=C4
• Peso molecular: 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
    • Clase Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 40.85, Max Conc. mM: 100
• Peso molecular: 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

Referencias

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]