Temocaprilat - Moligand™, ≥95% , Inhibitor of Angiotensin-converting enzyme, CAS No.110221-53-9, Inhibitor of Angiotensin-converting enzyme

CAS: 110221-53-9 Cat. No.: T334930 分子式: C₂₁H₂₄N₂O₅S₂ 分子量: 448.56 PubChem CID: 443151

GRADE & PURITY Moligand™, ≥95%

Synonyms

GTPL11737 | GTPL3879 | UNII-2D6A12Q12R | HY-A0117 | (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid | RNH5139 | RNH-5139 | Q27108393 | BDBM50024710 | 2-(4-Carboxymethyl-5-oxo-2-thiophen-2-yl-[1,4]th

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Temocaprilat (Temocapril diacid) is an inhibitor of angiotensin-converting enzyme (ACE). Temocaprilat alleviates the inhibitory effect of high glucose on the proliferation of aortic endothelial cells. Temocaprilat has potential applications in hypertension and vascular inflammation.

Specifications

同義語

GTPL11737 | GTPL3879 | UNII-2D6A12Q12R | HY-A0117 | (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid | RNH5139 | RNH-5139 | Q27108393 | BDBM50024710 | 2-(4-Carboxymethyl-5-oxo-2-thiophen-2-yl-[1,4]th

仕様と純度

Moligand™, ≥95%

保管条件

Protected from light,Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of Angiotensin-converting enzyme

純度

≥95%

製品の性質

• pKa: pKa: 2.09 (Predicted), pKa: 7.49 (Predicted)
• 氣のデータ: Canalicular multispecific organic anion transporter 1: Ki= 343 μM (rat)

名前と識別子

• カノニカル・スマイル: C1C(SCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3
• IUPAC Name: (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
• InChIKey: KZVWEOXAPZXAFB-BQFCYCMXSA-N
• INCHI: 1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1
• 異性体SMILES: C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3
• PubChem CID: 443151
• 分子量: 448.56

Taxonomic Classification

Taxonomy Tree

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

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

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

関連ターゲット（人間）

ACE Tclin Angiotensin-converting enzyme (0 Activities)

Discover Target: ACE

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

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

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

SLC15A1 Tchem Oligopeptide transporter small intestine isoform (922 Activities)

Discover Target: SLC15A1

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

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

関連ターゲット（非人間）

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Jejunum (38 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO.
• 感度: light & Moisture sensitive
• 屈折率: n20D1.67 (Predicted)
• 比旋光度［α］: α20/D 63.4°, c = 1 in DMF
• 沸点（°C）: ~743.6° C at 760 mmHg (Predicted)
• 融点（°C）: 228-230° C
• 分子量: 448.600 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 448.113 Da
• Monoisotopic Mass: 448.113 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 614.000
• 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: 1