PD 145065 - ≥95% , CAS No.153049-49-1

CAS: 153049-49-1 Cat. No.: P1019233 PubChem CID: 123959

グレード＆純度 ≥95%

Storage

Room temperature

仕様

仕様と純度

≥95%

保管条件

Room temperature

アクションタイプ

ANTAGONIST

純度

≥95%

名前と識別子

カノニカル・スマイル

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C

IUPAC Name

(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

InChIKey

HRAQSWKGRRUBDJ-OMUAVVNCSA-N

INCHI

1S/C52H67N7O10/c1-8-29(5)44(49(65)57-41(52(68)69)25-34-27-53-38-21-15-14-18-35(34)38)59-50(66)45(30(6)9-2)58-48(64)40(26-42(61)62)55-47(63)39(24-28(3)4)56-51(67)46(54-31(7)60)43-36-19-12-10-16-32(36)22-23-33-17-11-13-20-37(33)43/h10-21,27-30,39-41,43-46,53H,8-9,22-26H2,1-7H3,(H,54,60)(H,55,63)(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,61,62)(H,68,69)/t29-,30-,39-,40-,41-,44-,45-,46+/m0/s1

異性体SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C

代替CAS番号

153049-49-1

PubChem CID

123959

MeSH用語

Ac-(5H-dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-Leu-Asp-Ile-Ile-Trp);acetyl-(5H-dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan);PD 145065;PD-145065;PD145065

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: Dibenzocycloheptenes Leucine and derivatives Isoleucine and derivatives Aspartic acid and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides 3-alkylindoles Substituted pyrroles N-acyl amines Dicarboxylic acids and derivatives Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Dibenzocycloheptene - Leucine or derivatives - Isoleucine or derivatives - Aspartic acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Substituted pyrrole - Fatty acyl - Benzenoid - Acetamide - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic 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

• 分子量: 950.100 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 23
• Exact Mass: 949.495 Da
• Monoisotopic Mass: 949.495 Da
• Topological Polar Surface Area: 265.000 Ų
• Heavy Atom Count: 69
• Formal Charge: 0
• Complexity: 1770.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 153049-49-1. InChIKey HRAQSWKGRRUBDJ-OMUAVVNCSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.