TIROFIBAN HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 6H925F8O5J
EPA CompTox DTXSID5048635
Parent Compound: TIROFIBAN

Structure

InChI Key HWAAPJPFZPHHBC-FGJQBABTSA-N
Smiles CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O
InChI
InChI=1S/C22H36N2O5S.ClH.H2O/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);1H;1H2/t21-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H39ClN2O6S
Molecular Weight 495.08
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

Mechanism of Action Action Reference
Integrin alpha-IIb/beta-3 inhibitor INHIBITOR DailyMed

Target Conservation

Protein: Integrin alpha-IIb/beta-3
Description: Integrin beta-3
Organism : Homo sapiens
P05106 ENSG00000259207
Protein: Integrin alpha-IIb/beta-3
Description: Integrin alpha-IIb
Organism : Homo sapiens
P08514 ENSG00000005961

Cross References

Resources Reference
ChEBI 9606
ChEMBL CHEMBL3189072
FDA SRS 6H925F8O5J
Guide to Pharmacology 6586
KEGG C07965
PDB AGG
PubChem 60946
SureChEMBL SCHEMBL41325
ZINC ZINC03806104
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