A 33 - ≥98%以上(HPLC) , CAS No.915082-52-9

CAS: 915082-52-9 Cat. No.: A286736 分子式: C₁₉H₁₈ClN₃O₂S 分子量: 387.88

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-[4-[[2-(5-Chloro-2-thienyl)-5-ethyl-6-methyl-pyrimidin-4-yl]amino]phenyl]acetic acid | 4-[[2-(5-Chloro-2-thienyl)-5-ethyl-6-methyl-4-pyrimidinyl]amino]-benzeneacetic acid | 2-(4-{[2-(5-Chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)ace

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

Specifications

同義語

2-[4-[[2-(5-Chloro-2-thienyl)-5-ethyl-6-methyl-pyrimidin-4-yl]amino]phenyl]acetic acid | 4-[[2-(5-Chloro-2-thienyl)-5-ethyl-6-methyl-4-pyrimidinyl]amino]-benzeneacetic acid | 2-(4-{[2-(5-Chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)ace

仕様と純度

≥98%以上(HPLC)

生化学的・生理学的メカニズム

強力かつ選択的なPDE4B阻害剤（IC50= 15 nM）；PDE4Bに対して4Dより100倍以上の選択性を示す。炎症細胞におけるcAMPを制御する。マウス肺におけるLPS誘発TNF-α産生および好中球蓄積を抑制する。ミクログリアと好中球を減少させる

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

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: 528762967
• カノニカル・スマイル: CCC1=C(N=C(N=C1NC2=CC=C(C=C2)CC(=O)O)C3=CC=C(S3)Cl)C
• IUPAC Name: 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
• InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
• INCHI: 1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
• 異性体SMILES: CCC1=C(N=C(N=C1NC2=CC=C(C=C2)CC(=O)O)C3=CC=C(S3)Cl)C
• 分子量: 387.88
• Reaxy-Rn: 12782923
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12782923&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Aminopyrimidines and derivatives 2,5-disubstituted thiophenes Imidolactams Aryl chlorides Heteroaromatic compounds Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Aminopyrimidine - 2,5-disubstituted thiophene - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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）

PDE4B Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 4B (3 Activities)

Discover Target: PDE4B

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

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

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

PDE4B Tclin Phosphodiesterase 4B (2748 Activities)

Discover Target: PDE4B

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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）

Pde4d Phosphodiesterase 4D (4 Activities)

Discover Target: Pde4d

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

Mustela putorius furo (1007 Activities)

Explore this target

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

Mus musculus (284745 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: DMSO: 2 mg/mL, clear
• 分子量: 387.900 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 387.081 Da
• Monoisotopic Mass: 387.081 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 476.000
• 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

参考文献

1. Shengyu Wang, Weifeng Liu, Dongjie Yang, Xueqing Qiu.  (2018)  Highly Resilient Lignin-Containing Polyurethane Foam.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.8b05072]