Antileukinate , CAS No.138559-60-1

CAS: 138559-60-1 Cat. No.: A970258 PubChem CID: 9876474

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)N
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• InChIKey: FVRBFNYUBYTVIQ-NGTAMTFRSA-N
• INCHI: 1S/C45H66N18O7S/c1-24(64)58-32(14-7-17-54-44(49)50)38(66)60-33(15-8-18-55-45(51)52)39(67)61-34(19-25-21-56-29-11-4-2-9-27(25)29)40(68)62-35(20-26-22-57-30-12-5-3-10-28(26)30)41(69)63-36(23-71)42(70)59-31(37(46)65)13-6-16-53-43(47)48/h2-5,9-12,21-22,31-36,56-57,71H,6-8,13-20,23H2,1H3,(H2,46,65)(H,58,64)(H,59,70)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H4,47,48,53)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34-,35-,36-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
• PubChem CID: 9876474
• MeSH Entry Terms: Ac-Arg-Arg-Trp-Trp-Cys-Arg-amide;Ac-RRWWCR-NH2;acetyl-arginyl-arginyl-tryptophyl-tryptophyl-cysteinyl-argininamide;antileukinate

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Tryptamines and derivatives Alpha amino acid amides Cysteine and derivatives 3-alkylindoles Substituted pyrroles Benzenoids N-acyl amines Acetamides Heteroaromatic compounds Guanidines Primary carboxylic acid amides Secondary carboxylic acid amides Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Alkylthiols Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Cysteine or derivatives - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Fatty amide - N-acyl-amine - Substituted pyrrole - Fatty acyl - Benzenoid - Acetamide - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Guanidine - Carboximidamide - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Alkylthiol - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 1003.200 g/mol
• XLogP3: -2.600
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 29
• Exact Mass: 1002.51 Da
• Monoisotopic Mass: 1002.51 Da
• Topological Polar Surface Area: 443.000 Ų
• Heavy Atom Count: 71
• Formal Charge: 0
• Complexity: 1900.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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