Bioactive Compound Details

BioIDbio2845
NameOTENABANT
ChEMBL IDCHEMBL562668
Molecular FormulaC25H25Cl2N7O
Molecular Weight510.43
Molecular Weight (Monoisotopic)509.1498
TypeSmall molecule
Max PhasePhase 3
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsCP-945,598|CP-945598|CP-945598-01|OTENABANT|Otenabant hydrochloride
SmilesCCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InchiInChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)
Inchi KeyUNAZAADNBYXMIV-UHFFFAOYSA-N
Molecular SpeciesBASE
Targets44.0
Bioactivities1039.0
Np Likeness Score-1.17
Records Key['3a, CP-945598', '2, CP-945598', '2, CP-945598', 'OTENABANT', 'OTENABANT', 'OTENABANT', '5, CP-945598', 'otenabant', '2; CP-945598', 'Otenabant', 'Otenabant', 'Otenabant', 'EUB0000757a', 'EUB0000757a', 'EUB0000757a', 'EUB0000757a']
Records Name['1-[9-(4-Chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl]-4-ethylaminopiperidine-4-carboxylic Acid Amide Hydrochloride', 'otenabant', 'Otenabant', 'OTENABANT', 'OTENABANT', 'OTENABANT', 'otenabant', '1-(8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl)-4-(ethylamino)piperidine-4-carboxamide', 'Otenabant', 'Otenabant', 'Otenabant', 'Otenabant', 'OTENABANT', 'OTENABANT', 'OTENABANT', 'OTENABANT']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure