Bioactive Compound Details

BioIDbio1938
NameLIXIVAPTAN
ChEMBL IDCHEMBL49429
Molecular FormulaC27H21ClFN3O2
Molecular Weight473.94
Molecular Weight (Monoisotopic)473.1306
TypeSmall molecule
Max PhasePhase 3
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsCRTX 080|CRTX-080|CRTX080|LIXIVAPTAN|Lixar|Lixivaptan|VPA 985|VPA-985|VPA985|WAY-VPA-985
SmilesCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InchiInChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
Inchi KeyPPHTXRNHTVLQED-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets40.0
Bioactivities1105.0
Np Likeness Score-1.87
Records Key['LIXIVAPTAN', '1 (VPA-985)', 'VPA-985', 'VPA-985(Lixivaptan)', '9', 'VPA-985', '1 (WAY-VPA-985)', 'VPA-985', 'VPA-985', '2, lixivaptan, CL-347985', 'lixivaptan, VPA-985', 'VPA-985', 'VPA-985, Lixi, Lixivaptan', 'lixivaptan', 'lixivaptan', '21a', 'LIXIVAPTAN', 'Lixivaptan脢', 'Lixivaptan脗', 'LIXIVAPTAN', 'LIXIVAPTAN', 'LIXIVAPTAN', 'EUB0000806a', 'EUB0000806a', 'lixivaptan', 'EUB0000806a', 'EUB0000806a', 'LP']
Records Name['LIXIVAPTAN', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', '3-chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-ylcarbonyl)-1-(5-fluoro-2-methylphenylcarboxamido)benzene', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', '5-fluoro-2-methyl-N-[4-(5H-pyrrolo[2,1-C][1,4]-benzodiazepin-10(11H)-ylcarbonyl)-3-chlorophenyl]-benzamide', 'lixivaptan', 'lixivaptan', 'N-[4-(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)-3-chloro-phenyl]-5-fluoro-2-methyl-benzamide', 'LIXIVAPTAN', 'Lixivaptan脢', 'Lixivaptan脗', 'LIXIVAPTAN', 'LIXIVAPTAN', 'LIXIVAPTAN', 'LIXIVAPTAN', 'LIXIVAPTAN', 'lixivaptan', 'LIXIVAPTAN', 'LIXIVAPTAN', 'Lixivaptan']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure