TIROFIBAN

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Search structure


Synonyms	Aggrastat Agrastat L-700462 MK-383 Tirofiban
Status
Molecule Category	Free-form
ATC	B01AC17
UNII	GGX234SI5H
EPA CompTox	DTXSID20162730

Structure


InChI Key	COKMIXFXJJXBQG-NRFANRHFSA-N
Smiles	CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChI	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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H36N2O5S
Molecular Weight	440.61
AlogP	2.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	104.73
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	30.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor	13.6	0.37-600	1.9-15	-	88
Unclassified protein	-	130	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	13.6	0.37-600	15	-	88
Rattus norvegicus	-	130	-	-	-

Cross References

Resources	Reference
CAS NUMBER	144494-65-5
ChEBI	9605
ChEMBL	CHEMBL916
DrugBank	DB00775
DrugCentral	2680
FDA SRS	GGX234SI5H
Human Metabolome Database	HMDB0014913
Guide to Pharmacology	6586
KEGG	C07965
PDB	AGG
PharmGKB	PA451698
PubChem	60947
SureChEMBL	SCHEMBL3685
ZINC	ZINC000003806104

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026