AGG

TIROFIBAN

Created:	2004-07-19
Last modified:	2020-06-05

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3 entries where AGG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	1
Bond Count	67
Aromatic Bond Count	6

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Chemical Component Summary
Name	TIROFIBAN
Synonyms	N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
Formula	C₂₂ H₃₆ N₂ O₅ S
Molecular Weight	440.597
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(NC(C(=O)O)Cc2ccc(OCCCCC1CCNCC1)cc2)CCCC
SMILES	CACTVS	3.341	CCCC[S](=O)(=O)N[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCS(=O)(=O)NC(Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O
Canonical SMILES	CACTVS	3.341	CCCC[S](=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCS(=O)(=O)N[C@@H](Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
InChIKey	InChI	1.03	COKMIXFXJJXBQG-NRFANRHFSA-N

Drug Info: DrugBank

DrugBank ID	DB00775
Name	Tirofiban
Groups	approved
Description	Tirofiban prevents the blood from clotting during episodes of chest pain or a heart attack, or while the patient is undergoing a procedure to treat a blocked coronary artery. It is a non-peptide reversible antagonist of the platelet glycoprotein (GP) IIb/IIIa receptor, and inhibits platelet aggregation.
Synonyms	N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine (2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid Tirofiban Tirofibán Tirofiban hydrochloride Tirofibanum
Brand Names	Aggrastat Tirofiban Tirofiban hydrochloride Tirofiban Hydrochloride
Indication	For treatment, in combination with heparin, of acute coronary syndrome, including patients who are to be managed medically and those undergoing PTCA or atherectomy.
Categories	Amino Acids Amino Acids, Aromatic Amino Acids, Cyclic Amino Acids, Peptides, and Proteins Antiplatelet agents Blood and Blood Forming Organs Cardiovascular Agents Decreased Platelet Aggregation Drugs that are Mainly Renally Excreted Fibrin Modulating Agents Hematologic Agents Platelet Aggregation Inhibitors Excl. Heparin
ATC-Code	B01AC17
CAS number	144494-65-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Integrin alpha-IIb	MARALCPLQALWLLEWVLLLLGPCAAPPAWALNLDPVQLTFYAGPNGSQF...	unknown	antagonist
Integrin beta-3	MRARPRPRPLWATVLALGALAGVGVGGPNICTTRGVSSCQQCLAVSPMCA...	unknown	antagonist

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