CANGRELOR

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Trade Names:
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: Parent
ATC: B01AC25
UNII: 6AQ1Y404U7

Structure
InChI Key PAEBIVWUMLRPSK-IDTAVKCVSA-N
Smile CSCCNc1nc(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
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25Cl2F3N5O12P3S2
Molecular Weight 776.37
AlogP 2.85
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 15.0
Polar Surface Area 255.91
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

Primary Target
P2Y12 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
- 0-18 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Ischemia 3 D007511 ClinicalTrials
Acute Coronary Syndrome 2 D054058 ClinicalTrials
ST Elevation Myocardial Infarction 2 D000072657 ClinicalTrials
Coronary Disease 2 D003327 ClinicalTrials

Related Entries

Scaffolds

Salt

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
22.91
General disorders and administration site conditions
21.82
Vascular disorders
21.82
Cardiac disorders
9.09
Respiratory, thoracic and mediastinal disorders
7.64
Gastrointestinal disorders
3.64
Nervous system disorders
3.64
Investigations
2.18

Cross References

Resources Reference
CAS NUMBER 163706-06-7
ChEBI 90841
ChEMBL CHEMBL334966
DrugBank DB06441
DrugCentral 5006
EPA CompTox DTXSID90167651
FDA SRS 6AQ1Y404U7
Guide to Pharmacology 1776
PharmGKB PA165945763
PubChem 9854012
SureChEMBL SCHEMBL6113860
ZINC ZINC000085537017
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