Bioactive Compound Details

BioIDbio3093
NameCANGRELOR TETRASODIUM
ChEMBL IDCHEMBL1097279
Molecular FormulaC17H21Cl2F3N5Na4O12P3S2
Molecular Weight864.29
Molecular Weight (Monoisotopic)774.9483
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsAR-C69931MX|CANGRELOR TETRASODIUM|CANGRELOR TETRASODIUM SALT|KENGREAL|KENGREXAL|Kengrexal
SmilesCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InchiInChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1
Inchi KeyCOWWROCHWNGJHQ-OPKBHZIBSA-J
Molecular SpeciesACID
Targets4.0
Bioactivities4.0
Np Likeness Score0.06
Records Key['cangrelor', 'CANGRELOR TETRASODIUM', '1', 'CANGRELOR TETRASODIUM', 'CANGRELOR TETRASODIUM', 'CANGRELOR TETRASODIUM']
Records Name['cangrelor', 'CANGRELOR TETRASODIUM', 'cangrelor', 'CANGRELOR TETRASODIUM', 'CANGRELOR TETRASODIUM', 'CANGRELOR TETRASODIUM']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure