PF 04531083 - Moligand™, ≥98% , CAS No.1079400-07-9

CAS: 1079400-07-9 Cat. No.: P649523 分子式: C₁₇H₁₆ClN₅O₂ 分子量: 357.79 EC番号: 109-939-1 PubChem CID: 57582353

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-2-methylpyrazole-3-carboxamide | PF 04531083 | UNII-40497CY7Y3 | SY268161 | 40497CY7Y3 | AS-74235 | BDBM50095311 | N-[6-Amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-1-methyl-1H-pyrazole-5-carboxamide

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

PF 04531083 is a selective Na V 1.8 blocker, and used for the research of neuropathic/inflammatory pain.

Form:Solid

IC50& Target:Na v 1.8

Specifications

同義語

N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-2-methylpyrazole-3-carboxamide | PF 04531083 | UNII-40497CY7Y3 | SY268161 | 40497CY7Y3 | AS-74235 | BDBM50095311 | N-[6-Amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-1-methyl-1H-pyrazole-5-carboxamide

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

PF 04531083 is a selective Na V 1.8 blocker, and used for the research of neuropathic/inflammatory pain.

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

純度

≥98%

名前と識別子

• パブケム・シド: 528766578
• カノニカル・スマイル: CN1C(=CC=N1)C(=O)NC2=NC(=C(C=C2)C3=C(C=CC(=C3)OC)Cl)N
• IUPAC Name: N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-2-methylpyrazole-3-carboxamide
• InChIKey: ZRJGMDIPCQOGNI-UHFFFAOYSA-N
• INCHI: 1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)
• 異性体SMILES: CN1C(=CC=N1)C(=O)NC2=NC(=C(C=C2)C3=C(C=CC(=C3)OC)Cl)N
• PubChem CID: 57582353
• 分子量: 357.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyrazole-5-carboxamides 2-heteroaryl carboxamides Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Aminopyridines and derivatives Chlorobenzenes Imidolactams Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Phenol ether - 2-heteroaryl carboxamide - Methoxybenzene - Anisole - Pyrazole-5-carboxamide - Phenoxy compound - Chlorobenzene - Aminopyridine - Halobenzene - Alkyl aryl ether - Aryl chloride - Imidolactam - Benzenoid - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azole - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Ether - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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）

SCN10A Tclin Sodium channel protein type 10 subunit alpha (2 Activities)

Discover Target: SCN10A

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SCN1A Tclin Sodium channel protein type I alpha subunit (483 Activities)

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KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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）

Scn9a Sodium channel protein type IX alpha subunit (69 Activities)

Discover Target: Scn9a

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

Scn10a Sodium channel protein type X alpha subunit (425 Activities)

Discover Target: Scn10a

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Rattus norvegicus (775804 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 : 100 mg/mL (279.49 mM; Need ultrasonic)
• 分子量: 357.800 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 357.099 Da
• Monoisotopic Mass: 357.099 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 468.000
• 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