Delapril Hydrochloride - 10mM in DMSO , CAS No.83435-67-0

CAS: 83435-67-0 Cat. No.: D426158 Molecular Weight: 489.01 EC Number: 801-621-7 PubChem CID: 5362115

GRADE & PURITY 10mM in DMSO

Synonyms

Glycine, N-(2,3-dihydro-1H-inden-2-yl)-N-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, monohydrochloride, (S)- | XWK0W8DA04 | UNII-2SMM3M5ZMH | AS-15996 | Delapril (hydrochloride) | REV 6000A | Delapril HCl | Delapril hydrochloride (JAN/USAN) | HY-10

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product description：

Delapril hydrochloride is an angiotensin-converting enzyme (ACE) inhibitor for the treatment of cardiovascular diseases. 

Specifications

Synonyms

Glycine, N-(2, 3-dihydro-1H-inden-2-yl)-N-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-, monohydrochloride, (S)- | XWK0W8DA04 | UNII-2SMM3M5ZMH | AS-15996 | Delapril (hydrochloride) | REV 6000A | Delapril HCl | Delapril hydrochloride (JAN/USAN) | HY-10

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2.Cl
• IUPAC Name: 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid;hydrochloride
• InChIKey: FDJCVHVKXFIEPJ-JCNFZFLDSA-N
• INCHI: 1S/C26H32N2O5.ClH/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22;/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30);1H/t18-,23-;/m0./s1
• Isomeric SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2.Cl
• RTECS: MB9668000
• PubChem CID: 5362115
• Molecular Weight: 489.01
• Reaxy-Rn: 5720909

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Peptoid-peptide hybrids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Peptoid-peptide hybrids
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptoid-peptide hybrids
• Alternative Parents: Dipeptides Alpha amino acid esters N-acyl-alpha amino acids Alpha amino acid amides Alanine and derivatives Indanes Aralkylamines Fatty acid esters Benzene and substituted derivatives Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Carboxylic acid esters Amino acids Dialkylamines Carboxylic acids Carbonyl compounds Hydrochlorides Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Peptoid/peptide hybrid - Alpha-dipeptide - Alpha-amino acid ester - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - Alpha-amino acid or derivatives - Indane - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Amino acid - Secondary aliphatic amine - Carboxylic acid - Secondary amine - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as peptoid-peptide hybrids. These are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other 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

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 18° (C=1,MeOH)
• Melt Point(°C): 173 °C
• Molecular Weight: 489.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 488.208 Da
• Monoisotopic Mass: 488.208 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 649.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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