Bioactive Compound Details

BioIDbio2852
NameMACITENTAN
ChEMBL IDCHEMBL2103873
Molecular FormulaC19H20Br2N6O4S
Molecular Weight588.28
Molecular Weight (Monoisotopic)585.9633
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsACT 064992|ACT-064992|MACITENTAN|Opsumit
SmilesCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InchiInChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
Inchi KeyJGCMEBMXRHSZKX-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets77.0
Bioactivities157.0
Np Likeness Score-1.23
Records Key['SID174007274', '17, Macitentan, ACT-064992', 'Macitentan', 'MACITENTAN', 'MACITENTAN', 'Macitentan', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'Macitentan', 'Macitentan', '43', 'MACITENTAN', 'MACITENTAN', 'COVC-2833803927', 'Macitentan', 'EUB0000496a', 'EUB0000496a', 'MACITENTAN', 'EUB0000496a', 'EUB0000496a', 'EUB0000496a', 'EUB0000496a']
Records Name['SID174007274', N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]-ethoxy]-4-pyrimidinyl]-N'-propylsulfamide", 'Macitentan', 'MACITENTAN', 'MACITENTAN', 'Macitentan', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'Macitentan', 'Macitentan', 'Macitentan', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'Macitentan', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN', 'MACITENTAN']"
Withdrawn FlagFalse
Orphan1

Molecular Structure

2D Molecular Structure