TTP 22 - ≥98%(HPLC) , CAS No.329907-28-0

CAS: 329907-28-0 Cat. No.: T288468 Peso molecular: 330.42 PubChem CID: 1536915

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid | 7EY | SCHEMBL18005845 | SR-01000009670-1 | AC-35217 | MFCD02654497 | DTXSID50364205 | s6536 | SR-01000009670 | 3-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio]propanoic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

3-[5-(4-methylphenyl)thieno[2, 3-d]pyrimidin-4-yl]sulfanylpropanoic acid | 7EY | SCHEMBL18005845 | SR-01000009670-1 | AC-35217 | MFCD02654497 | DTXSID50364205 | s6536 | SR-01000009670 | 3-[[5-(4-Methylphenyl)thieno[2, 3-d]pyrimidin-4-yl]thio]propanoic acid

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

High affinity, ATP-competitive casein kinase 2 (CK2) inhibitor (IC50= 0.1μM, Ki= 40 nM). Displays selectivity for CK2 over JNK3, ROCK1 and MET (no inhibitory effects at 10μM).

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504760575
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760575
• Sonrisas canónicas: CC1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)SCCC(=O)O
• IUPAC Name: 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
• InChIKey: RAOULLCLLOGTDA-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O2S2/c1-10-2-4-11(5-3-10)12-8-22-16-14(12)15(17-9-18-16)21-7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)
• Isómeros SMILES: CC1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)SCCC(=O)O
• PubChem CID: 1536915
• Peso molecular: 330.42

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: Toluenes Alkylarylthioethers Pyrimidines and pyrimidine derivatives Thiophenes Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Aryl thioether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Thiophene - Heteroaromatic compound - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - 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)

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)

Discover Target: MAPK10

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

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

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

TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)

Discover Target: TEK

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

MAP3K5 Tchem Mitogen-activated protein kinase kinase kinase 5 (1965 Activities)

Discover Target: MAP3K5

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

CSNK2B Tbio Casein kinase II (1406 Activities)

Discover Target: CSNK2B

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: ≥ 16.5 mg/mL in DMSO, ≥ 7.85 mg/mL in EtOH with ultrasonic and warming
• Peso molecular: 330.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 330.05 Da
• Monoisotopic Mass: 330.05 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 388.000
• 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