Bioactive Compound Details

BioIDbio3337
NameVINBLASTINE SULFATE
ChEMBL IDCHEMBL378544
Molecular FormulaC46H60N4O13S
Molecular Weight909.07
Molecular Weight (Monoisotopic)810.4204
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms29060-LE|29060LE|ALKABAN-AQ|NSC-49842|VELBAN|VELBE|VINBLAST,LEDERLE|VINBLASTINE SULFATE|VINBLASTINE SULPHATE|VINBLASTINI SULFAS|VINCALEUKOBLASTINE SULFATE|VLB MONOSULFATE
SmilesCC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InchiInChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1
Inchi KeyKDQAABAKXDWYSZ-PNYVAJAMSA-N
Molecular SpeciesBASE
Targets68.0
Bioactivities265.0
Np Likeness Score1.53
Records Key['SID144205051', '1', 'vinblastine sulfate', 'Vinblastine Sulfate', 'vinblastine sulfate', 'Vinblastine sulfate', 'Vinblastine sulfate', 'vinblastine sulfate', 'vinblastine sulphate', 'Vinblastin sulfate', '1', 'vinblastine sulfate', 'SID170464976', 'vinblastine sulfate', '1, VLB, Vinblastine', '1', 'Vinblastine Sulfate', 'Vinblastine Sulfate', 'SID56462989', 'SID170464977', 'VINBLASTINE SULFATE', 'Vinblastine sulfate salt', 'NCGC00094469-01', 'VINBLASTINE SULFATE', 'Vinblastine', 'Vinblastine sulphate', '1 (Vinblastine sulfate)', 'VINBLASTINE SULFATE', '1', 'VINBLASTINE (SULFATE)', 'Vinblastine sulfate', 'SID26663016', 'VLB', 'vinblastine', 'Vinblastine sulfate', 'Vinblastine sulphate', 'SID144206288', 'SID855758', 'VINBLASTINE SULFATE', 'Vinblastine (sulfate)', 'Vinblastine (sulfate)', 'Vinblastine (sulfate)', 'Vinblastine sulfate', 'EOS101103']
Records Name['SID144205051', 'Vinblastine sulfate', 'vinblastine sulfate', 'Vinblastine Sulfate', 'vinblastine sulfate', 'Vinblastine sulfate', 'Vinblastine sulfate', 'vinblastine sulfate', 'vinblastine sulphate', 'Vinblastin sulfate', 'Vinblastine sulfate', 'vinblastine sulfate', 'SID170464976', 'vinblastine sulfate', 'Vinblastine sulfate', 'vinblastin sulfate', 'Vinblastine Sulfate', 'Vinblastine Sulfate', 'SID56462989', 'SID170464977', 'VINBLASTINE SULFATE', 'Vinblastine sulfate salt', 'Vinblastine sulfate salt', 'VINBLASTINE SULFATE', 'Vinblastine sulfate', 'Vinblastine sulphate', 'methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadecamethyl12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca; sulphate', 'VINBLASTINE SULFATE', '(vinblastine) methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,15R,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(10S,11R,12R)-8,16-diazapentac sulfuric acid', 'VINBLASTINE (SULFATE)', 'Vinblastine sulfate', 'SID26663016', 'Vinblastine sulfate', 'Vinblastine sulfate', 'Vinblastine sulfate', 'Vinblastine sulphate', 'SID144206288', 'SID855758', 'VINBLASTINE SULFATE', 'Vinblastine (sulfate)', 'Vinblastine (sulfate)', 'Vinblastine (sulfate)', 'Vinblastine sulfate', 'Vinblastine (sulfate)']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure