Temocapril hydrochloride - ≥98% , CAS No.110221-44-8

CAS: 110221-44-8 Cat. No.: T275991 Molecular Weight: 513.08 PubChem CID: 443873

GRADE & PURITY ≥98%

Synonyms

1,4-THIAZEPINE-4(5H)-ACETIC ACID, 6-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)TETRAHYDRO-5-OXO-2-(2-THIENYL)-, HYDROCHLORIDE (1:1), (2S,6R)- | Acecol | CAS-110221-44-8 | Tox21_112803_1 | Temocapril (hydrochloride) | AC-757 | DTXSID7046914 | TEMOCAPRI

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Synonyms

1, 4-THIAZEPINE-4(5H)-ACETIC ACID, 6-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)TETRAHYDRO-5-OXO-2-(2-THIENYL)-, HYDROCHLORIDE (1:1), (2S, 6R)- | Acecol | CAS-110221-44-8 | Tox21_112803_1 | Temocapril (hydrochloride) | AC-757 | DTXSID7046914 | TEMOCAPRI

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

ACE (angiotensin converting enzyme) inhibitor. Active in vivo and in vitro .

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758811
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758811
• Canonical Smiles: CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3.Cl
• IUPAC Name: 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride
• InChIKey: XDDQNOKKZKHBIX-ASBZXGSUSA-N
• INCHI: 1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
• Isomeric SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3.Cl
• PubChem CID: 443873
• Molecular Weight: 513.08

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Alpha amino acid esters Aralkylamines Fatty acid esters Benzene and substituted derivatives Dicarboxylic acids and derivatives Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Lactams Carboxylic acid esters Dialkylamines Carboxylic acids Azacyclic compounds Dialkylthioethers Organic oxides Carbonyl compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Alpha-amino acid ester - Alpha-amino acid or derivatives - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Fatty acyl - Tertiary carboxylic acid amide - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Amino acid - Lactam - Organoheterocyclic compound - Dialkylthioether - Azacycle - Thioether - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Organopnictogen compound - Hydrochloride - Amine - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic 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

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)

Plasmodium falciparum (966862 Activities)

Explore this target

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

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

• Solubility: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• Molecular Weight: 513.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 512.121 Da
• Monoisotopic Mass: 512.121 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 644.000
• 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