PF 06281355 - ≥98%(HPLC) , CAS No.1435467-38-1

CAS: 1435467-38-1 Cat. No.: P287032 分子式: C₁₄H₁₅N₃O₄S 分子量: 321.35 EC番号: 110-019-7 PubChem CID: 71568997

GRADE & PURITY ≥98%(HPLC)

Synonyms

A902780 | 2-(6-(2,5-Dimethoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide | EX-A4194 | 2-(6-(2,5-dimethoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2h)-yl) acetamide | PF-1355 | PF-06281355 (Free base) | SCHEMBL14936647 | PF 06281355

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

A902780 | 2-(6-(2,5-Dimethoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide | EX-A4194 | 2-(6-(2,5-dimethoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2h)-yl) acetamide | PF-1355 | PF-06281355 (Free base) | SCHEMBL14936647 | PF 06281355

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

IC50 = 1.5 in human whole blood stimulated by selective myeloperoxidase (MPO) inhibitor (LPS) μ M）。 MPO is selective through a series of 50 receptors, enzymes, ion channels and transporters, including thyroid peroxidase. Inhibition of MPO activity in peri

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

504772163

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772163

カノニカル・スマイル

COC1=CC(=C(C=C1)OC)C2=CC(=O)NC(=S)N2CC(=O)N

IUPAC Name

2-[6-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide

InChIKey

LJBUZOGABRDGBR-UHFFFAOYSA-N

INCHI

1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)

異性体SMILES

COC1=CC(=C(C=C1)OC)C2=CC(=O)NC(=S)N2CC(=O)N

PubChem CID

71568997

分子量

321.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles 2-Thiopyrimidines Pyrimidones Pyrimidinethiones Alkyl aryl ethers Hydropyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Primary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - P-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Thiourea - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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

関連ターゲット（人間）

MPO Tchem Myeloperoxidase (1 Activities)

Discover Target: MPO

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

TPO Tclin Thyroid peroxidase (64 Activities)

Discover Target: TPO

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

関連ターゲット（非人間）

Canis familiaris (36305 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Liver microsome (341 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 6.43, Max Conc. mM: 20 with gentle warming
• 分子量: 321.350 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 321.078 Da
• Monoisotopic Mass: 321.078 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 508.000
• 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