trandolaprilat - Moligand™ , Inhibitor of Angiotensin-converting enzyme, CAS No.T614522, Inhibitor of Angiotensin-converting enzyme

CAS: T614522 Cat. No.: T614522 PubChem CID: 5464097

GRADE & PURITY Moligand™

Synonyms

RU44403 | RU-44403 | DTXSID101024709 | TRANDOLAPRIL IMPURITY E (EP IMPURITY) | AC-36725 | Q27089019 | Trandolaprilat [INN] | N-(2,4-Dinitrophenyl) glycine | (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carbo

Storage

Room temperature

Specifications

Synonyme

RU44403 | RU-44403 | DTXSID101024709 | TRANDOLAPRIL IMPURITY E (EP IMPURITY) | AC-36725 | Q27089019 | Trandolaprilat [INN] | N-(2,4-Dinitrophenyl) glycine | (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carbo

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of Angiotensin-converting enzyme

Namen und Kennungen

• Kanonisches Lächeln: C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1
• IUPAC Name: (2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• InChIKey: AHYHTSYNOHNUSH-HXFGRODQSA-N
• INCHI: 1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1
• Isomere SMILES: C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
• PubChem CID: 5464097

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-L-alpha-amino acids Alpha amino acid amides L-alpha-amino acids Indoles and derivatives Pyrrolidine carboxylic acids N-acylpyrrolidines Aralkylamines Benzene and substituted derivatives Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Indole or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid - Secondary aliphatic amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

Zugehörige Ziele (menschlich)

ACE Tclin Angiotensin-converting enzyme (1 Activities)

Discover Target: ACE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 402.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 402.215 Da
• Monoisotopic Mass: 402.215 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 604.000
• 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