PD 142893 , CAS No.143037-36-9

CAS: 143037-36-9 Cat. No.: P949848 Molecular Weight: 924.100

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical 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](CC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)C
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-(4-phenylphenyl)propanoyl]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: IFDNLSRYZKUGIR-KXXXQFFTSA-N
• INCHI: 1S/C50H65N7O10/c1-8-29(5)43(48(64)55-41(50(66)67)25-35-27-51-37-18-14-13-17-36(35)37)57-49(65)44(30(6)9-2)56-47(63)40(26-42(59)60)54-45(61)38(23-28(3)4)53-46(62)39(52-31(7)58)24-32-19-21-34(22-20-32)33-15-11-10-12-16-33/h10-22,27-30,38-41,43-44,51H,8-9,23-26H2,1-7H3,(H,52,58)(H,53,62)(H,54,61)(H,55,64)(H,56,63)(H,57,65)(H,59,60)(H,66,67)/t29-,30-,38-,39+,40-,41-,43-,44-/m0/s1
• Molecular Weight: 924.100

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: Phenylalanine and derivatives Aspartic acid and derivatives Isoleucine and derivatives Leucine and derivatives N-acyl-L-alpha-amino acids Biphenyls and derivatives Alpha amino acid amides 3-alkylindoles Amphetamines and derivatives Substituted pyrroles Dicarboxylic acids and derivatives N-acyl amines Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Aspartic acid or derivatives - Leucine or derivatives - Isoleucine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Biphenyl - Alpha-amino acid or derivatives - 3-alkylindole - N-substituted-alpha-amino acid - Amphetamine or derivatives - Indole - Indole or derivatives - N-acyl-amine - Fatty acyl - Dicarboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid - Azacycle - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen 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: 924.100 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 25
• Exact Mass: 923.479 Da
• Monoisotopic Mass: 923.479 Da
• Topological Polar Surface Area: 265.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1680.000
• 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