PF 356231 - ≥98% , CAS No.766536-21-4

CAS: 766536-21-4 Cat. No.: P275349 分子式: C₂₅H₂₀N₂O₃S 分子量: 428.5 PubChem CID: 448942

GRADE & PURITY ≥98%

Synonyms

(3R)-3-Phenyl-3-[({4-[4-(4-pyridinyl)phenyl]-2-thienyl}carbonyl)amino]propanoic acid | PF-00356231 | (R)-3-phenyl-3-(4-(4-(pyridin-4-yl)phenyl)thiophene-2-carboxamido)propanoic acid | NCGC00386512-01 | 1utz | HY-114091A | SCHEMBL8298104 | 3-PHENYL-3-({[4-

Storage

20℃で保存する。

Shipped In

アイスチェスト＋アイスパッド

概要

20℃で保存する。乾燥条件下で保存する。製品は12ヶ月間保存可能。

Specifications

同義語

(3R)-3-Phenyl-3-[({4-[4-(4-pyridinyl)phenyl]-2-thienyl}carbonyl)amino]propanoic acid | PF-00356231 | (R)-3-phenyl-3-(4-(4-(pyridin-4-yl)phenyl)thiophene-2-carboxamido)propanoic acid | NCGC00386512-01 | 1utz | HY-114091A | SCHEMBL8298104 | 3-PHENYL-3-({[4-

仕様と純度

≥98%

生化学的・生理学的メカニズム

強力かつ選択的な非キレート性MMP-12阻害剤（IC 50 = 14 nM）。高濃度では他のMMPも阻害する。癌細胞の遊走および浸潤を阻害する。

保管条件

20℃で保存する。

入荷

アイスチェスト＋アイスパッド

アクションタイプ

INHIBITOR

注

可能な限り、溶液はその日のうちに調製し、使用すること。ただし、事前にストック溶液を調製する必要がある場合は、密栓したバイアルに分注した溶液を-20℃で保存することをお勧めします。通常、これらは1ヶ月間使用可能です。使用前、バイアルを開封する前に、製品を少なくとも1時間室温に平衡化させることをお勧めします。溶解性、使用方法、取り扱いについて、さらに詳しいアドバイスが必要ですか？詳しくは、よくある質問（FAQ）のページをご覧ください。

純度

≥98%

名前と識別子

カノニカル・スマイル

C1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=CS2)C3=CC=C(C=C3)C4=CC=NC=C4

IUPAC Name

(3R)-3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid

InChIKey

VMTJQZUZINLEKC-JOCHJYFZSA-N

INCHI

1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1

異性体SMILES

C1=CC=C(C=C1)[C@@H](CC(=O)O)NC(=O)C2=CC(=CS2)C3=CC=C(C=C3)C4=CC=NC=C4

PubChem CID

448942

分子量

428.5

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: Phenylpropanoic acids Beta amino acids and derivatives Thiophene carboxamides 2-heteroaryl carboxamides Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Beta amino acid or derivatives - 3-phenylpropanoic-acid - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - 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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO to 50 mM
• 分子量: 428.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 428.119 Da
• Monoisotopic Mass: 428.119 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 596.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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