FT8

Omapatrilat

Created:	2018-07-25
Last modified:	2018-11-07

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4 entries where FT8 is found as a standalone ligand1 entries where FT8 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	4
Bond Count	53
Aromatic Bond Count	6

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Chemical Component Summary
Name	Omapatrilat
Systematic Name (OpenEye OEToolkits)	(4~{S},7~{S},10~{a}~{S})-5-oxidanylidene-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
Formula	C₁₉ H₂₄ N₂ O₄ S₂
Molecular Weight	408.535
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)[CH]1CCC[CH]2SCC[CH](NC(=O)[CH](S)Cc3ccccc3)C(=O)N12
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CC(C(=O)NC2CCSC3CCCC(N3C2=O)C(=O)O)S
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C[C@@H](C(=O)N[C@H]2CCS[C@H]3CCC[C@H](N3C2=O)C(=O)O)S
InChI	InChI	1.03	InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
InChIKey	InChI	1.03	LVRLSYPNFFBYCZ-VGWMRTNUSA-N

Drug Info: DrugBank

DrugBank ID	DB00886
Name	Omapatrilat
Groups	investigational
Description	Omapatrilat is an investigational drug that inhibits both neutral endopeptidase (NEP) and angiotensin converting enzyme (ACE). The inhibition of NEP elevates natriuretic peptide levels, increasing excretion of sodium in urine, dilating blood vessels, and reducing preload and ventricular remodeling. This drug from BMS was not approved by the FDA due to angioedema safety concerns.
Synonyms	Omapatrilat Omapatrilate
Indication	For the treatment of hypertension.
Categories	Agents Acting on the Renin-Angiotensin System Agents causing angioedema Agents causing hyperkalemia Agents that produce hypertension Angiotensin-Converting Enzyme Inhibitors Antihypertensive Agents Azepines Cardiovascular Agents Enzyme Inhibitors Metalloendopeptidases, antagonists & inhibitors Protease Inhibitors Sulfur Compounds Thiepins Vasopeptidase Inhibitors
CAS number	167305-00-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Neprilysin	MGKSESQMDITDINTPKPKKKQRWTPLEISLSVLVLLLTIIAVTMIALYA...	unknown
Angiotensin-converting enzyme	MGAASGRRGPGLLLPLPLLLLLPPQPALALDPGLQPGNFSADEAGAQLFA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682