Bioactive Compound Details

BioIDbio1981
NameTIROFIBAN HYDROCHLORIDE
ChEMBL IDCHEMBL3189072
Molecular FormulaC22H39ClN2O6S
Molecular Weight495.08
Molecular Weight (Monoisotopic)440.2345
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsAGGRASTAT|L-700,462|L-700462|MK-383|TIROFIBAN HCL|TIROFIBAN HYDROCHLORIDE|TIROFIBAN HYDROCHLORIDE ANHYDROUS
SmilesCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O
InchiInChI=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
Inchi KeyHWAAPJPFZPHHBC-FGJQBABTSA-N
Molecular SpeciesZWITTERION
Targets3.0
Bioactivities13.0
Np Likeness Score-0.39
Records Key['TIROFIBAN HYDROCHLORIDE', 'SID170465092', 'TIROFIBAN.HCL MONOHYDRATE', 'SID144206533', 'Tirofiban_HCL monohydrate', 'Tirofiban Hydrochloride', 'Tirofiban_HCL monohydrate', 'TIROFIBAN HYDROCHLORIDE']
Records Name['TIROFIBAN HYDROCHLORIDE', 'SID170465092', 'TIROFIBAN.HCL MONOHYDRATE', 'SID144206533', 'Tirofiban_HCL monohydrate', 'Tirofiban Hydrochloride', 'Tirofiban_HCL monohydrate', 'TIROFIBAN HYDROCHLORIDE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure