Bioactive Compound Details

BioIDbio3137
NameONAPRISTONE
ChEMBL IDCHEMBL1908373
Molecular FormulaC29H39NO3
Molecular Weight449.64
Molecular Weight (Monoisotopic)449.293
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsONAPRISTONA|ONAPRISTONE|Onapristone|ZK-299|ZK-98299|ZK299|ZK98299
SmilesCN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InchiInChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
Inchi KeyIEXUMDBQLIVNHZ-YOUGDJEHSA-N
Molecular SpeciesNEUTRAL
Targets6.0
Bioactivities67.0
Np Likeness Score1.34
Records Key['ZK-98299', 'Onapristone', '2', 'ZK-98299', '2', 'ONAPRISTONE', 'Onapristone', 'ONAPRISTONE', 'Onapristone', 'ONAPRISTONE']
Records Name['(13S,17S)-11-(4-Dimethylamino-phenyl)-17-hydroxy-17-(3-hydroxy-propyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '(8S,11R,13R,14S,17S)-11-(4-Acetyl-phenyl)-17-hydroxy-17-(3-hydroxy-propyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '(8S,11R,13R,14S,17S)-11-(4-Acetyl-phenyl)-17-hydroxy-17-(3-hydroxy-propyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '11-(4-Dimethylamino-phenyl)-17-hydroxy-17-(3-hydroxy-propyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', '(8S,11R,13R,14S,17S)-11-(4-Acetyl-phenyl)-17-hydroxy-17-(3-hydroxy-propyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', 'ONAPRISTONE', '(R)-11-(4-Dimethylamino-phenyl)-17-hydroxy-17-(3-hydroxy-propyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one', 'ONAPRISTONE', 'Onapristone', 'ONAPRISTONE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure