Bioactive Compound Details

BioIDbio3353
NameCILUPREVIR
ChEMBL IDCHEMBL297884
Molecular FormulaC40H50N6O8S
Molecular Weight774.94
Molecular Weight (Monoisotopic)774.3411
TypeSmall molecule
Max PhasePhase 2
Target IDTar18
Target NameSerine/threonine-protein kinase cot (COT)
SynonymsBILN 2061 ZW|BILN-2061|BILN-2061-ZW|CILUPREVIR
SmilesCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InchiInChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
Inchi KeyPJZPDFUUXKKDNB-KNINVFKUSA-N
Molecular SpeciesACID
Targets13.0
Bioactivities253.0
Np Likeness Score0.04
Records Key['BILN-2061', 'BILN-2061', 'CILUPREVIR', 'BILN-2061', '18', 'BILN-2061', 'BILN-2061', '1, BILN-2061', '1, BILN-2061', 'BILN-2061, cliuprevir', 'BILN-2061', 'BILN-2061', 'BILN-2061', 'Ciluprevir, BILN-2061', 'BILN-2061', '3', 'BILN2061', 'BILN-2061', 'Ciluprevir', 'BILN 2061', '1', 'BILN-2061', '93, BILN2061', '1, BILN-2061', 'BILN-2061', '1, BILN-2061', 'BILN-2061', 'BILN-2061', 'BILN-2061', '4; BILN 2061', 'BILN-2061', 'BILN-2061', 'CILUPREVIR', '3, BILN-2061', 'Ciluprevir', 'BILN-2061', '20', '32, BILN 2061']
Records Name['(2R,6S,13aS,14aR,16aS,Z)-6-(cyclopentyloxycarbonylamino)-2-(2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid', '(2R,6S,13aS,14aR,16aS,Z)-6-(cyclopentyloxycarbonylamino)-2-(2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1]azacyclopentadecine-14a-carboxylic acid', 'CILUPREVIR', '(1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid', 'BILN-2061', '(1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid', '(1S,4R,14S,18R)-14-cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid', '(Z)-(1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid', '(2R,6S,13aS,14aR,16aS,Z)-6-(cyclopentyloxycarbonylamino)-2-(2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid', '(1S,4R,6S,14S,18R)-14-cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.4,6]nonadec-7-ene-4-carboxylic acid', '(2R,6S,13aS,14aR,16aS)-6-(cyclopentyloxycarbonylamino)-2-(2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid', '(Z)-(1S,4R,6R,14S,18R)-14-Cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.2.1.0*4,6*]nonadec-7-ene-4-carboxylic acid', '(2R,6S,13aS,14aR,16aS)-6-(cyclopentyloxycarbonylamino)-2-(2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid', 'Ciluprevir', '(2R,6S,13aS,14aR,1
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure