Trandolaprilat - Moligand™, ≥98% , Inhibitor of Angiotensin-converting enzyme, CAS No.87679-71-8, Inhibitor of Angiotensin-converting enzyme

CAS: 87679-71-8 Cat. No.: T332797 Peso molecular: 402.48 Número EC: 817-186-1 PubChem CID: 5464097

GRADE & PURITY Moligand™, ≥98%

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

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Trandolaprilate is a potent angiotensin-converting enzyme (ACE) inhibitor. Trandolaprilate partially inhibits angiotensin-I-mediated c-fos induction. Trandolaprilate is main bioactive metabolite of Trandolapril. Trandolaprilate shows high lipophilicity.

Specifications

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of Angiotensin-converting enzyme

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
• IUPAC Name: (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]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
• Isómeros 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
• CAS alternativo: 87679-71-8
• PubChem CID: 5464097
• Términos de entrada MeSH: 1-(2-((1-carboxy-3-phenylpropyl)amino)-1-oxopropyl)octahydro-1H-indole-2-carboxylic acid;RU 44 403;RU 44403;RU-44403;trandolaprilat;trandolaprilat, (2S-(1(R*(R*)),2alpha,3abeta,7abeta))-isomer;trandolaprilat, (2S-(1(S*(R*)),2alpha,3aalpha,7abeta))-isomer
• Peso molecular: 402.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ACE Tclin Angiotensin-converting enzyme (1 Activities)

Discover Target: ACE

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO, and methanol.
• Sensibilidad: light sensitive; air sensitive
• Índice de refracción: n20D1.57 (Predicted)
• Punto de ebullición (°C): ~640.5° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 137-142° C
• Peso molecular: 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