Bioactive Compound Details

BioIDbio1935
NameNETUPITANT
ChEMBL IDCHEMBL206253
Molecular FormulaC30H32F6N4O
Molecular Weight578.6
Molecular Weight (Monoisotopic)578.248
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsNETUPITANT|RO 67-3189/000|RO-67-3189|RO-673189000
SmilesCc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InchiInChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
Inchi KeyWAXQNWCZJDTGBU-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets31.0
Bioactivities100.0
Np Likeness Score-1.11
Records Key['21, Netupitant', 'NETUPITANT', 'Netupitant', 'NETUPITANT', 'NETUPITANT', 'COVC-1223250848', '10', 'Netupitant', 'NETUPITANT', 'Netupitant', 'Netupitant', 'EUB0000773a', 'EUB0000773a', 'EUB0000773a', 'NETUPITANT']
Records Name['2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-o-tolylpyridin-3-yl)propanamide', 'NETUPITANT', 'Netupitant', 'NETUPITANT', 'NETUPITANT', 'NETUPITANT', 'Netupitant', 'Netupitant', 'NETUPITANT', 'Netupitant', 'Netupitant', 'NETUPITANT', 'NETUPITANT', 'NETUPITANT', 'NETUPITANT']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure