Cyclo(-RGDfK) TFA - ≥99% , CAS No.500577-51-5

CAS: 500577-51-5 Cat. No.: C413847 分子式: C₂₉H₄₂F₃N₉O₉ 分子量: 717.69 PubChem CID: 91759592

グレード＆純度 ≥99%

Synonyms

Cyclo(L-arginylglycyl-L-α-aspartyl-D-phenylalanyl-L-lysyl),trifluoroacetic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Cyclo (-RGDfK) Cyclo (-RGDfK) is a potent and selective αvβ3 integrin inhibitor.

Targets

αvβ3 integrin

In vitro

The constant of affinity (K_D) of Cyclo (-RGDfK-) for purified integrin is 41.70 nM. Cyclo (-RGDfK) is reacting with HEK293(β3) cells moderately. Cyclo(-RGDfK-) modified micelles shows strong affinity to T-24 cells and strong inhibitory effect on the proliferation of T-24 cells.

In vivo

In athymic mice bearing α(v)β(3)-integrin-positive C6 gliomas, Cyclo (-RGDfK-) modification induces less tumor progression, less tumor metabolic activity, fewer intratumoral vessels.

Cell Research(from reference)

Cell lines：T-24 cells 

Incubation Time：72 h 

仕様

同義語

Cyclo(L-arginylglycyl-L-α-aspartyl-D-phenylalanyl-L-lysyl),trifluoroacetic acid

仕様と純度

≥99%

生化学的・生理学的メカニズム

Cyclo (-RGDfK) is a potent and selective αvβ3 integrin inhibitor.

保管条件

Store at -20°C

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。

アクションタイプ

INHIBITOR

純度

≥99%

製品の性質

ALogP

-4.172

HBD数

8

回転可能な結合

14

名前と識別子

パブケム・シド

504772668

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772668

カノニカル・スマイル

C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=CC=C2)CC(=O)O.C(=O)(C(F)(F)F)O

IUPAC Name

2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid

InChIKey

WHCQIPJAWCYHFT-HXSCNMCGSA-N

INCHI

1S/C27H41N9O7.C2HF3O2/c28-11-5-4-9-18-24(41)34-17(10-6-12-31-27(29)30)23(40)32-15-21(37)33-20(14-22(38)39)26(43)36-19(25(42)35-18)13-16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-3,7-8,17-20H,4-6,9-15,28H2,(H,32,40)(H,33,37)(H,34,41)(H,35,42)(H,36,43)(H,38,39)(H4,29,30,31);(H,6,7)/t17-,18-,19+,20-;/m0./s1

異性体SMILES

C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=CC=C2)CC(=O)O.C(=O)(C(F)(F)F)O

PubChem CID

91759592

分子量

717.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Macrolactams Alpha amino acids and derivatives Benzene and substituted derivatives Alpha-halocarboxylic acids Secondary carboxylic acid amides Amino acids Guanidines Lactams Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Carbonyl compounds Organopnictogen compounds Alkyl fluorides Organic oxides Monoalkylamines
• Molecular Framework: Not available
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Amino acid or derivatives - Amino acid - Lactam - Guanidine - Carboxamide group - Secondary carboxylic acid amide - Carboximidamide - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Alkyl fluoride - Primary aliphatic amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro Water: 100 mg/mL (139.33 mM)
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 139.335925
• 水（mg / mL） 最大溶解度: 84
• 水（mM） 最大溶解度: 117.042177
• 分子量: 717.700 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 12
• Exact Mass: 717.306 Da
• Monoisotopic Mass: 717.306 Da
• Topological Polar Surface Area: 311.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3