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Temocaprilat , CAS No.110221-53-9, Inhibitor of Angiotensin-converting enzyme
an ACE inhibitor and active metabolite of temocapril
Basic Description 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 Specifications & Purity Moligand™ Storage Temp Store at -20°C Shipped In Ice chest + Ice pads Grade Moligand™ Action Type INHIBITOR Mechanism of action Inhibitor of Angiotensin-converting enzyme Product Description Temocaprilat is an antihypertensive and the active metabolite of temocapril. This compound inhibits ACE (angiotensin-converting enzyme), which catalyzes the conversion of angiotensin I to angiotensin II by cleaving a dipeptide from the C-terminus. Angiotensin II binds to angiotensin II receptors, causing vasoconstriction and an increase in bloodpressure. Furthermore, the binding of angiotensin II causes the release of aldosterone, which causes reabsorption of water and sodium in the distal tubule.
Product Properties pKa pKa: 2.09 (Predicted), pKa: 7.49 (Predicted) Ki Data Canalicular multispecific organic anion transporter 1: Ki= 343 μM (rat)
Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Names and Identifiers IUPAC Name (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid INCHI 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 InChi Key KZVWEOXAPZXAFB-BQFCYCMXSA-N Canonical SMILES C1C(SCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3 Isomeric 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 Molecular Weight 448.56
Chemical and Physical Properties Solubility Soluble in DMSO. Refractive Index n20D1.67 (Predicted) Specific Rotation[α] α20/D 63.4°, c = 1 in DMF Boil Point(°C) ~743.6° C at 760 mmHg (Predicted) Melt Point(°C) 228-230° C
References 1. Yanagisawa H, Ishihara S, Ando A, Kanazaki T, Miyamoto S, Koike H, Iijima Y, Oizumi K, Matsushita Y, Hata T. (1987) Angiotensin-converting enzyme inhibitors: perhydro-1,4-thiazepin-5-one derivatives.. J Med Chem, 30 (11): (1984-91). [PMID:3669006 ] [10.1021/op500134e ]
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