Zankiren , CAS No.138742-43-5

CAS: 138742-43-5 Cat. No.: Z1036162 PubChem CID: 3086652

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2=CSC=N2)NC(=O)C(CC3=CC=CC=C3)CS(=O)(=O)N4CCN(CC4)C)O)O
• IUPAC Name: (2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
• InChIKey: YFDSDRDMDDGDFC-HOQQKOLYSA-N
• INCHI: 1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
• Isomeric SMILES: CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CSC=N2)NC(=O)[C@H](CC3=CC=CC=C3)CS(=O)(=O)N4CCN(CC4)C)O)O
• Alternate CAS: 138742-43-5
• PubChem CID: 3086652
• MeSH Entry Terms: ((2S)-3-(4-methylpiperazin-1-yl)sulfonyl-2-(phenylmethyl)propionyl)-N-((1S,2R,3S)-1-cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl)-L-(3-(thiazol-4-yl)alaninamide;A 72517;A-72517;Abbott 72517;Abbott-72517;zankiren hydrochloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides N-methylpiperazines Benzene and substituted derivatives Fatty amides Organosulfonamides Organic sulfonamides Thiazoles Sulfonyls Heteroaromatic compounds 1,2-diols Trialkylamines Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Fatty amide - Piperazine - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Fatty acyl - Thiazole - Sulfonyl - Azole - Organosulfonic acid or derivatives - Heteroaromatic compound - Organic sulfonic acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - 1,2-diol - Tertiary aliphatic amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Alcohol - Organic oxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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: 706.000 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 17
• Exact Mass: 705.359 Da
• Monoisotopic Mass: 705.359 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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