cangrelor   Click here for help

GtoPdb Ligand ID: 1776

Synonyms: AR-C69931MX | ARL69931 | Kengreal® | Kengrexal®
Approved drug
cangrelor is an approved drug (FDA & EMA (2015))
Compound class: Synthetic organic
Comment: Cangrelor is an intravenously administered antiplatelet compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 7
Rotatable bonds 16
Topological polar surface area 335.94
Molecular weight 774.95
XLogP -0.41
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(C(C1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
Isomeric SMILES CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
InChI InChI=1S/C17H25Cl2F3N5O12P3S2/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)/t8-,10-,11-,14-/m1/s1
InChI Key PAEBIVWUMLRPSK-IDTAVKCVSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA & EMA (2015))
IUPAC Name Click here for help
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
International Nonproprietary Names Click here for help
INN number INN
7883 cangrelor
Synonyms Click here for help
AR-C69931MX | ARL69931 | Kengreal® | Kengrexal®
Database Links Click here for help
BindingDB Ligand 50118225
CAS Registry No. 163706-06-7 (source: Scifinder)
ChEMBL Ligand CHEMBL334966
DrugCentral Ligand 5006
GtoPdb PubChem SID 135650051
PubChem CID 9854012
Search Google for chemical match using the InChIKey PAEBIVWUMLRPSK-IDTAVKCVSA-N
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Search UniChem for chemical match using the InChIKey PAEBIVWUMLRPSK-IDTAVKCVSA-N
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Wikipedia Cangrelor