Bioactive Compound Details

BioIDbio3331
NameEMEDASTINE DIFUMARATE
ChEMBL IDCHEMBL2103739
Molecular FormulaC25H34N4O9
Molecular Weight534.57
Molecular Weight (Monoisotopic)302.2107
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsAL-3432A|EMEDASTINE DIFUMARATE|EMEDASTINE FUMARATE|Emadine|KB-2413|LY-188695|LY188695|RAPIMINE
SmilesCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InchiInChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
Inchi KeyFWLKKPKZQYVAFR-LVEZLNDCSA-N
Molecular SpeciesBASE
Targets4.0
Bioactivities13.0
Np Likeness Score-1.93
Records Key['SID170465197', 'EMEDASTINE DIFUMARATE', 'Emedastine difumarate', 'SID144206353', 'EMEDASTINE DIFUMARATE', 'Emedastine difumarate', 'Emedastine difumarate', 'EMEDASTINE DIFUMARATE', 'Emedastine difumarate', 'EMEDASTINE DIFUMARATE', 'EMEDASTINE DIFUMARATE']
Records Name['SID170465197', 'EMEDASTINE DIFUMARATE', 'Emedastine difumarate', 'SID144206353', 'EMEDASTINE DIFUMARATE', 'Emedastine difumarate', 'Emedastine difumarate', 'EMEDASTINE DIFUMARATE', 'Emedastine difumarate', 'EMEDASTINE DIFUMARATE', 'EMEDASTINE DIFUMARATE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure