Bioactive Compound Details

BioIDbio3414
NameBOCEPREVIR
ChEMBL IDCHEMBL218394
Molecular FormulaC27H45N5O5
Molecular Weight519.69
Molecular Weight (Monoisotopic)519.3421
TypeSmall molecule
Max PhasePhase 4
Target IDTar18
Target NameSerine/threonine-protein kinase cot (COT)
SynonymsBOCEPREVIR|EBP 520|EBP-520|SCH 503034|SCH-503034|Victrelis
SmilesCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InchiInChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
Inchi KeyLHHCSNFAOIFYRV-DOVBMPENSA-N
Molecular SpeciesNEUTRAL
Targets82.0
Bioactivities479.0
Np Likeness Score0.23
Records Key['Victrelis', 'SCH-503034', '1, SCH-503034', 'SCH-503034, boceprevir', 'boceprevir', '1, Victrelis', '1, SCH-503034', '1, SCH-503034, boceprevir', '1', '1, SCH-503034', '1, SCH-503034', 'SCH-503034', '1, SCH-503034', 'Boceprevir (1)', '1', '1, SCH-503034', 'Boceprevir, SCH-503034', 'SCH-503034', 'SCH-503034', '1, SCH-503034', 'SCH 503034, Victrelis', 'Boceprevir', 'Boceprevir, SCH-503034', '1, SCH-503034', '70', 'SCH-503034, Boceprevir', 'Boceprevir', '1, SCH-503034', '1', '1, SCH-503034', 'BOCEPREVIR', 'BOCEPREVIR', '36, SCH-503034', '2, SCH 503034', 'Victrelis', 'Boceprevir', 'SCH503034', 'BOCEPREVIR', 'MMV1580497', 'Boceprevir', 'BOCEPREVIR', '2, SCH-503034', 'COVC-3894552582', 'Boceprevir', 'Boceprevir', 'BOCEPREVIR', '[14C]boceprevir', 'SCH 503034', 'BOCEPREVIR', 'BOCEPREVIR', 'Boceprevir', 'Boceprevir', 'Boceprevir', 'Boceprevir', 'EOS101823', 'Boceprevir', 'boceprevir', 'Boceprevir', 'Boceprevir', 'Boceprevir', '55', 'Boceprevir', 'Boceprevir', '16', 'EOS101823', '5', 'Boceprevir', 'BOCEPREVIR', 'Boceprevir']
Records Name['Boceprevir', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', 'Boceprevir', '1-((S)-1-((1R,2S,5S)-2-((4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl)-6,6-dimethyl-3-aza-bicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl)-3-tert-butylurea', 'boceprevir', 'Boceprevir', '(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '(1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2-3-dioxopropyl]-3-[2(S)-[[[(1,1-dimethylethyl)-amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide', 'boceprevir', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', 'boceprevir', '1-((S)-1-((1R,2S,5S)-2-((4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl)-6,6-dimethyl-3-aza-bicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl)-3-tert-butylurea', 'Boceprevir', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', 'Boceprevir', 'Boceprevir', 'Boceprevir', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', '1-((S)-1-((1R,2S,5S)-2-((4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl)-6,6-dimethyl-3-aza-bicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl)-3-tert-butylurea', '(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide', 'Boceprevir', 'Boceprevir', 'Boceprevir', 'Boceprevir', '(1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxypropyl]-3-[2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide', '(1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide', 'Boceprevir', 'boceprevir', 'Boceprevir', 'Boceprevir', 'BOCEPREVIR', 'BOCEPREVIR', 'Boceprevir', 'boceprevir', 'Boceprevir', 'Boceprevir', 'Boceprevir', 'BOCEPREVIR', 'C0088691', 'Boceprevir', 'BOCEPREVIR', 'Boceprevir', 'BOCEPREVIR', 'Boceprevir', 'Boceprevir', 'BOCEPREVIR', '[14C]
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure