Cangrelor (CED0006596)

Record Information

Version

1.0

Creation Date

2026-04-04 18:14:21 UTC

Update Date

2026-08-19 21:31:55 UTC

SynCED ID

CED0006596

Secondary Accession Numbers

CHEM077391

Identification

Common Name

Cangrelor

Class

Small Molecule

Description

Cangrelor belongs to the purine ribonucleotides, a subclass of purine nucleotides within the organic compounds. With an average molecular weight of 776.35 g/mol, Cangrelor is a heavy molecule. It has the chemical formula C17H25Cl2F3N5O12P3S2. This compound acts as an inhibitor of the P2Y purinoceptor 12 (P2RY12) protein target. Used as an antithrombotic agent within healthcare, pharmaceuticals, and veterinary products, it is administered via intravenous exposure.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₅Cl₂F₃N₅O₁₂P₃S₂

Average Molecular Mass

776.350 g/mol

Monoisotopic Mass

774.948 g/mol

CAS Registry Number

163706-06-7

IUPAC Name

Not Available

Traditional Name

Not Available

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 Identifier

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)

InChI Key

PAEBIVWUMLRPSK-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

inhibitor (PMC6685917 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6767.0 Log mg/kg [3800:12000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000273	Antithrombotic agents?Antithrombotic agents are synthetic chemicals designed to prevent blood clot formation, commonly used in the treatment and management of cardiovascular diseases.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

3 pathwaysPathway Source: PathBank

Cangrelor Action Pathway

Cangrelor Drug Metabolism

Cangrelor Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	P2Y purinoceptor 12	Q9EPX4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.429 Applicability Domain 0.495 Statistical Significance 7.90e-04 Supporting Reference Compounds 11 E-value 6.15009
Click to view 3D structure	GTP:AMP phosphotransferase AK3, mitochondrial	P29411	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 0.427 Statistical Significance 7.90e-04 Supporting Reference Compounds 2 E-value 6.15009
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.419 Applicability Domain 0.495 Statistical Significance 5.40e-04 Supporting Reference Compounds 38 E-value 4.20386
Click to view 3D structure	Heat shock cognate 71 kDa protein	P19120	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.418 Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.87481
Click to view 3D structure	Sensor protein kinase WalK	Q9RDT3	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.418 Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.87481
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.427 Statistical Significance 0.0018 Supporting Reference Compounds 44 E-value 14.0129
Click to view 3D structure	P2X purinoceptor 4	Q99571	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.495 Statistical Significance 7.50e-04 Supporting Reference Compounds 32 E-value 5.83869
Click to view 3D structure	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	P22413	Humans	Predicted (SEA)	Prediction Confidence Score 0.413 Applicability Domain 0.5 Statistical Significance 8.00e-04 Supporting Reference Compounds 29 E-value 6.22794
Click to view 3D structure	S-adenosylmethionine synthase isoform type-2	P18298	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.411 Applicability Domain 0.411 Statistical Significance 9.00e-04 Supporting Reference Compounds 1 E-value 7.00643
Click to view 3D structure	ADP-ribose glycohydrolase MACROD1	Q9BQ69	Humans	Predicted (SEA)	Prediction Confidence Score 0.409 Applicability Domain 0.409 Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.34191
Click to view 3D structure	ADP-ribose glycohydrolase MACROD2	A1Z1Q3	Humans	Predicted (SEA)	Prediction Confidence Score 0.409 Applicability Domain 0.409 Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.34191
Click to view 3D structure	Adenylate kinase 2, mitochondrial	P29410	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.402 Applicability Domain 0.427 Statistical Significance 7.00e-04 Supporting Reference Compounds 3 E-value 5.44945
Click to view 3D structure	B-cell antigen receptor complex-associated protein beta chain	P40259	Humans	Predicted (SEA)	Prediction Confidence Score 0.385 Applicability Domain 0.385 Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.495 Statistical Significance 7.60e-04 Supporting Reference Compounds 31 E-value 5.91654
Click to view 3D structure	5'-nucleotidase	P21589	Humans	Predicted (SEA)	Prediction Confidence Score 0.372 Applicability Domain 0.418 Statistical Significance 0.0018 Supporting Reference Compounds 26 E-value 13.935
Click to view 3D structure	Glutamate dehydrogenase 1, mitochondrial	P00366	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.385 Statistical Significance 0.001 Supporting Reference Compounds 2 E-value 7.86277
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.362 Applicability Domain 0.48 Statistical Significance 4.30e-04 Supporting Reference Compounds 18 E-value 3.34752
Click to view 3D structure	Inosine-5'-monophosphate dehydrogenase 2	P24547	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.385 Statistical Significance 9.60e-04 Supporting Reference Compounds 3 E-value 7.47353
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.668 Applicability Domain 1.0 Statistical Significance 1.00e-04 Supporting Reference Compounds 49 E-value 0.778492
Click to view 3D structure	P2Y purinoceptor 1	P49652	Meleagris gallopavo	Predicted (SEA)	Prediction Confidence Score 0.471 Applicability Domain 0.5 Statistical Significance 7.50e-04 Supporting Reference Compounds 19 E-value 5.83869
Click to view 3D structure	P2Y purinoceptor 11	Q96G91	Humans	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.659 Statistical Significance 6.00e-04 Supporting Reference Compounds 13 E-value 4.67095
Click to view 3D structure	P2X purinoceptor 3	P56373	Humans	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.495 Statistical Significance 7.70e-04 Supporting Reference Compounds 51 E-value 5.99439
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	Prediction Confidence Score 0.455 Applicability Domain 0.5 Statistical Significance 0.0015 Supporting Reference Compounds 42 E-value 11.6774
Click to view 3D structure	P2Y purinoceptor 1	P49651	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.451 Applicability Domain 0.5 Statistical Significance 5.30e-04 Supporting Reference Compounds 9 E-value 4.12601
Click to view 3D structure	P2X purinoceptor 1	P51575	Humans	Predicted (SEA)	Prediction Confidence Score 0.436 Applicability Domain 0.495 Statistical Significance 9.50e-04 Supporting Reference Compounds 35 E-value 7.39568