Spirapril Hydrochloride - Moligand™, ≥98% , Angiotensin-converting enzyme inhibitor, CAS No.94841-17-5, Angiotensin-converting enzyme inhibitor

CAS: 94841-17-5 Cat. No.: S332796 Formule: C₂₂H₃₁ClN₂O₅S₂ Poids moléculaire: 503.07 Numéro CE: 801-970-5

GRADE & PURITY Moligand™, ≥98%

Synonyms

Spiraprilhydrochloride | (8S)-7-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrochloride | Spirapril hydrochloride (USAN) | SPIRAPRIL HYDROCHLORIDE (MART.) | Tox21_112981 | (8S)-7-[

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Spirapril (SCH 33844) hydrochloride is a potent angiotensin converting enzyme (ACE) inhibitor with antihypertensive activity. Spirapril competitively binds to ACE and prevents the conversion of angiotensin I to angiotensin II. Spirapril can be used for the research of hypertension, congestive heart failure.

Specifications

Synonymes

Spiraprilhydrochloride | (8S)-7-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrochloride | Spirapril hydrochloride (USAN) | SPIRAPRIL HYDROCHLORIDE (MART.) | Tox21_112981 | (8S)-7-[

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Angiotensin-converting enzyme inhibitor

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3(CC2C(=O)O)SCCS3.Cl
• IUPAC Name: (8S)-7-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrochloride
• InChIKey: CLDOLNORSLLQDI-OOAIBONUSA-N
• INCHI: 1S/C22H30N2O5S2.ClH/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27;/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27);1H/t15-,17-,18-;/m0./s1
• Isomères SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3.Cl
• CAS alternatif: 83647-97-6
• Poids moléculaire: 503.07

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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 esters Alpha amino acid amides Pyrrolidine carboxylic acids N-acylpyrrolidines Fatty acid esters Dithioketals Aralkylamines Dicarboxylic acids and derivatives Benzene and substituted derivatives Tertiary carboxylic acid amides 1,3-dithiolanes Amino acids Carboxylic acid esters Dialkylthioethers Azacyclic compounds Dialkylamines Carboxylic acids Organopnictogen compounds Organic oxides Hydrochlorides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Alpha-amino acid ester - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Dithioketal - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - 1,3-dithiolane - Dithiolane - Thioacetal - Amino acid or derivatives - Carboxamide group - Amino acid - Carboxylic acid ester - Secondary amine - Organoheterocyclic compound - Dialkylthioether - Thioether - Azacycle - Carboxylic acid - Secondary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Hydrochloride - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO, Ethanol and Methanol
• Sensibilité: Moisture sensitive
• Point de fusion (°C): 161-163°C (lit.)
• Poids moléculaire: 503.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 502.136 Da
• Monoisotopic Mass: 502.136 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 2

XLogP3