Darapladib (JAN/USAN)

Properties Image MNX_ID MNXM48766 reference keggD:D03650 formula C36H38F4N4O2S global charge 0 mol weight 666.785 InChIKey WDPFJWLDPVQCAJ-UHFFFAOYSA-N InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 SMILES CCN(CC)CCN(CC1=CC=C(C2=CC=C(C(F)(F)F)C=C2)C=C1)C(=O)CN1C(SCC2=CC=C(F)C=C2)=NC(=O)C2=C1CCC2 MNX internals InChI (mnx) InChI=1/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 SMILES (mnx) [CH3:1][CH2:3][N:42]([CH2:4][CH3:2])[CH2:20][CH2:21][N:43]([CH2:22][C:25]1=[CH:9][CH:13]=[C:27]([C:28]2=[CH:15][CH:17]=[C:29]([C:36]([F:38])([F:39])[F:40])[CH:16]=[CH:14]2)[CH:12]=[CH:8]1)[C:33]([CH2:23][N:44]1[C:32]2=[C:31]([CH2:6][CH2:5][CH2:7]2)[C:34](=[O:46])[N:41]=[C:35]1[S:47][CH2:24][C:26]1=[CH:11][CH:19]=[C:30]([F:37])[CH:18]=[CH:10]1)=[O:45]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0