Bioactive Compound Details

BioIDbio2866
NameEPTIFIBATIDE
ChEMBL IDCHEMBL1174
Molecular FormulaC35H49N11O9S2
Molecular Weight831.98
Molecular Weight (Monoisotopic)831.3156
TypeProtein
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsEPTIFIBATIDA|EPTIFIBATIDE|Eptifibatide|Eptifibatide Accord|INTEGRELIN|INTEGRILIN
SmilesN=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InchiInChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1
Inchi KeyCZKPOZZJODAYPZ-LROMGURASA-N
Molecular SpeciesZWITTERION
Targets38.0
Bioactivities76.0
Np Likeness Score0.84
Records Key['C68-22 (eptifibatide)', 'eptifibatide', 'Eptifibatide', 'SID170465043', 'Eptifibatide', 'EPTIFIBATIDE', 'Eptifibatide', 'Eptifibatide', '1', 'eptifibatide', 'EPTIFIBATIDE', 'EPTIFIBATIDE', 'Eptifibatide', 'EPTIFIBATIDE', 'EPTIFIBATIDE', 'Eptifibatide', 'SID144206056', 'EPTIFIBATIDE', 'EPTIFIBATIDE', 'EPTIFIBATIDE', 'Eptifibatide', 'eptifibatide', 'EPTIFIBATIDE']
Records Name['[22-Carbamoyl-14-(4-guanidino-butyl)-5-(1H-indol-3-ylmethyl)-4,7,10,13,16,24-hexaoxo-docosahydro-19,20-dithia-3a,6,9,12,15,23-hexaaza-cyclopentacyclotricosen-8-yl]-acetic acid (C68-22, eptifibatide)', 'eptifibatide', 'Eptifibatide', 'SID170465043', 'Eptifibatide', 'EPTIFIBATIDE', 'Eptifibatide', 'Eptifibatide', 'Eptifibatide', 'eptifibatide', 'EPTIFIBATIDE', 'EPTIFIBATIDE', 'Eptifibatide', 'EPTIFIBATIDE', 'EPTIFIBATIDE', 'Eptifibatide', 'SID144206056', 'EPTIFIBATIDE', 'EPTIFIBATIDE', 'EPTIFIBATIDE', 'Eptifibatide', 'eptifibatide', 'EPTIFIBATIDE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure