Bioactive Compound Details

BioIDbio2861
NameNELIVAPTAN
ChEMBL IDCHEMBL582857
Molecular FormulaC30H32ClN3O8S
Molecular Weight630.12
Molecular Weight (Monoisotopic)629.1599
TypeSmall molecule
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsNELIVAPTAN|Nelivaptan|SR-149415|SSR-149,415|SSR-149415|SSR149415
SmilesCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InchiInChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
Inchi KeyNJXZWIIMWNEOGJ-WEWKHQNJSA-N
Molecular SpeciesNEUTRAL
Targets39.0
Bioactivities87.0
Np Likeness Score-0.63
Records Key['SSR-149415', '3a, SSR149415', '1, SSR-149415', 'SSR-149415', '1, SSR-149415', 'SID144210560', 'NELIVAPTAN', 'COVC-2287723731', 'EUB0001001a', 'EUB0001001a', 'EUB0001001a', 'EUB0001001a']
Records Name['(2S,4R)-1-[5-Chloro-1-[(2,4-dimethoxyphenyl)sulfonyl]-3-(2-methoxy-phenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,Ndimethyl-2-pyrrolidine carboxamide', '(2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxyphenyl)-2-oxoindolin-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide', '(2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxyphenyl)-2-oxoindolin-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide', '(2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxyphenyl)-2-oxoindolin-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide', '(2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxyphenyl)-2-oxoindolin-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide', 'SID144210560', 'NELIVAPTAN', 'NELIVAPTAN', 'SSR 149415', 'SSR 149415', 'SSR 149415', 'SSR 149415']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure