Bioactive Compound Details

BioIDbio2872
NameRAPASTINEL
ChEMBL IDCHEMBL3544917
Molecular FormulaC18H31N5O6
Molecular Weight413.48
Molecular Weight (Monoisotopic)413.2274
TypeProtein
Max PhasePhase 3
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsGLYX-13|RAPASTINEL|RAPASTINELUM|Rapastinel|TPPT-AMIDE
SmilesC[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InchiInChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1
Inchi KeyGIBQQARAXHVEGD-BSOLPCOYSA-N
Molecular SpeciesNEUTRAL
Targets3.0
Bioactivities6.0
Np Likeness Score-0.37
Records Key['RAPASTINEL TRIFLUOROACETATE', 'Rapastinel Trifluoroacetate', 'RAPASTINEL', 'RAPASTINEL', 'Rapastinel Trifluoroacetate', 'Rapastinel Trifluoroacetate']
Records Name['RAPASTINEL TRIFLUOROACETATE', 'Rapastinel Trifluoroacetate', 'RAPASTINEL', 'RAPASTINEL', 'Rapastinel Trifluoroacetate', 'Rapastinel Trifluoroacetate']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure