Cyclo (-RGDfK) - ≥95% , CAS No.161552-03-0

CAS: 161552-03-0 Cat. No.: C419974 분자식: C₂₇H₄₁N₉O₇ 분자량: 603.7 PubChem CID: 10196873

등급 & 순도 ≥95%

Synonyms

cyclo-rgdfk | A918886 | NVHPXYIRNJFKTE-HAGHYFMRSA-N | DTXSID30436575 | Cyclo (-RGDfK) | EX-A4060 | AKOS030526608 | 2-((2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

사양

동의어

cyclo-rgdfk | A918886 | NVHPXYIRNJFKTE-HAGHYFMRSA-N | DTXSID30436575 | Cyclo (-RGDfK) | EX-A4060 | AKOS030526608 | 2-((2S,5R,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

사양 및 순도

≥95%

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥95%

이름과 식별자

Pubchem Sid

504765313

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765313

정식 스마일

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

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

InChIKey

NVHPXYIRNJFKTE-HAGHYFMRSA-N

INCHI

1S/C27H41N9O7/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/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)/t17-,18-,19+,20-/m0/s1

이성체 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

PubChem CID

10196873

분자량

603.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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 Secondary carboxylic acid amides Amino acids Lactams Guanidines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carboximidamides Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Carboxamide group - Guanidine - Lactam - Secondary carboxylic acid amide - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboximidamide - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Primary aliphatic amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 설명: 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

관련 대상(인간)

ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)

Discover Target: ITGB3

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ITGB3 Tclin Integrin alpha-IIb/beta-3 (3481 Activities)

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ITGB1 Tclin Integrin alpha-5/beta-1 (686 Activities)

Discover Target: ITGB1

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

ITGAV Tchem Integrin alpha-V/beta-5 (589 Activities)

Discover Target: ITGAV

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

ITGAV Tchem Integrin alpha-V/beta-6 (509 Activities)

Discover Target: ITGAV

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

관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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작용 메커니즘

화학 및 물리적 특성

• 분자량: 603.700 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 603.313 Da
• Monoisotopic Mass: 603.313 Da
• Topological Polar Surface Area: 273.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1010.000
• 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: 1