IUPAC name
[dichloro({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid
SMILES
CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
Compound class
Platelet Aggregation Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Purinergic P2Y Receptor Antagonists;
Therapeutic area
For use as an adjunct to percutaneous coronary intervention (PCI) for reducing the risk of periprocedural myocardial infarction (MI), repeat coronary revascularization, and stent thrombosis (ST) in patients in who have not been treated with a P2Y12 platelet inhibitor and are not being given a glycoprotein IIb/IIIa inhibitor.
Common name
Cangrelor
IUPAC name
[dichloro({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid
SMILES
CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1
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
FORMULA
C17H25Cl2F3N5O12P3S2
Common name
Cangrelor
IUPAC name
[dichloro({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid
Molecular weight
776.359
clogP
-2.205
clogS
-1.492
HBond Acceptor
15
HBond Donor
7
Total Polar Surface Area
306.51
Number of Rings
3
Rotatable Bond
16
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00052 | methylsulfanylmethane |
|
S(C)C | 0.0072 |
| FDBF00099 | ethanethiol |
|
CCS | 0.0165 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00974 | 1,1,1-trifluoroethane |
|
CC(F)(F)F | 0.0072 |
| FDBF01313 | 2-methylsulfanylethanamine |
|
CSCCN | 0.0010 |
| FDBF01457 | (3S,4S)-tetrahydrofuran-3,4-diol |
|
O1CC(C(C1)O)O | 0.0010 |
| FDBF01681 | dichloromethylphosphonic acid |
|
P(=O)(O)(O)C(Cl)Cl | 0.0007 |
| FDBF02238 | 7H-purine |
|
[nH]1c2cncnc2nc1 | 0.0010 |
| FDBF03481 | (2R,3R,4S)-2-methyltetrahydrofuran-3,4-diol |
|
CC1OCC(C1O)O | 0.0003 |
