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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:05 UTC
HMDB IDHMDB0015702
Secondary Accession Numbers
  • HMDB15702
Metabolite Identification
Common NameTicagrelor
DescriptionTicagrelor, also known as brilinta or azd 6140, belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on Ticagrelor.
Structure
Data?1582753325
Synonyms
ValueSource
(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-D)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diolChEBI
AZD 6140ChEBI
AZD-6140ChEBI
AZD6140ChEBI
BrilintaChEBI
3-(7-((2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-(1-3)-triazolo(4,5-D)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diolHMDB
BriliqueHMDB
Chemical FormulaC23H28F2N6O4S
Average Molecular Weight522.568
Monoisotopic Molecular Weight522.186080514
IUPAC Name(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Traditional Nameticagrelor
CAS Registry Number274693-27-5
SMILES
CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1
InChI Identifier
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
InChI KeyOEKWJQXRCDYSHL-FNOIDJSQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazolopyrimidines
Sub ClassNot Available
Direct ParentTriazolopyrimidines
Alternative Parents
Substituents
  • Triazolopyrimidine
  • Aryl thioether
  • Aminopyrimidine
  • Fluorobenzene
  • Halobenzene
  • Secondary aliphatic/aromatic amine
  • Alkylarylthioether
  • Cyclitol or derivatives
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Cyclopentanol
  • Pyrimidine
  • Benzenoid
  • Imidolactam
  • Azole
  • Heteroaromatic compound
  • 1,2,3-triazole
  • Triazole
  • Cyclic alcohol
  • Secondary alcohol
  • Secondary amine
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Dialkyl ether
  • Ether
  • Amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic nitrogen compound
  • Alcohol
  • Primary alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.063 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP2.31ALOGPS
logP2.28ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)2.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area138.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity142.13 m³·mol⁻¹ChemAxon
Polarizability51.27 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+214.59430932474
DeepCCS[M-H]-212.76930932474
DeepCCS[M-2H]-246.01230932474
DeepCCS[M+Na]+220.230932474
AllCCS[M+H]+216.132859911
AllCCS[M+H-H2O]+214.832859911
AllCCS[M+NH4]+217.332859911
AllCCS[M+Na]+217.732859911
AllCCS[M-H]-201.932859911
AllCCS[M+Na-2H]-203.032859911
AllCCS[M+HCOO]-204.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TicagrelorCCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N14553.8Standard polar33892256
TicagrelorCCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N13852.8Standard non polar33892256
TicagrelorCCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N14143.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ticagrelor,1TMS,isomer #1CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N14088.8Semi standard non polar33892256
Ticagrelor,1TMS,isomer #2CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N14084.5Semi standard non polar33892256
Ticagrelor,1TMS,isomer #3CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N14088.2Semi standard non polar33892256
Ticagrelor,1TMS,isomer #4CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)C2=N13995.3Semi standard non polar33892256
Ticagrelor,2TMS,isomer #1CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N14063.9Semi standard non polar33892256
Ticagrelor,2TMS,isomer #2CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N14065.7Semi standard non polar33892256
Ticagrelor,2TMS,isomer #3CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O)[C@H]3O)C2=N13972.5Semi standard non polar33892256
Ticagrelor,2TMS,isomer #4CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N14036.1Semi standard non polar33892256
Ticagrelor,2TMS,isomer #5CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N13961.5Semi standard non polar33892256
Ticagrelor,2TMS,isomer #6CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N13961.2Semi standard non polar33892256
Ticagrelor,3TMS,isomer #1CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N14033.2Semi standard non polar33892256
Ticagrelor,3TMS,isomer #2CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N13953.8Semi standard non polar33892256
Ticagrelor,3TMS,isomer #3CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C)C2=N13963.9Semi standard non polar33892256
Ticagrelor,3TMS,isomer #4CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N13940.0Semi standard non polar33892256
Ticagrelor,4TMS,isomer #1CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N13947.1Semi standard non polar33892256
Ticagrelor,4TMS,isomer #1CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N13826.6Standard non polar33892256
Ticagrelor,4TMS,isomer #1CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N14797.2Standard polar33892256
Ticagrelor,1TBDMS,isomer #1CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N14268.2Semi standard non polar33892256
Ticagrelor,1TBDMS,isomer #2CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N14249.2Semi standard non polar33892256
Ticagrelor,1TBDMS,isomer #3CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N14252.1Semi standard non polar33892256
Ticagrelor,1TBDMS,isomer #4CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)C2=N14169.8Semi standard non polar33892256
Ticagrelor,2TBDMS,isomer #1CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N14389.7Semi standard non polar33892256
Ticagrelor,2TBDMS,isomer #2CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N14385.4Semi standard non polar33892256
Ticagrelor,2TBDMS,isomer #3CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O)C2=N14312.7Semi standard non polar33892256
Ticagrelor,2TBDMS,isomer #4CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N14350.0Semi standard non polar33892256
Ticagrelor,2TBDMS,isomer #5CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N14289.8Semi standard non polar33892256
Ticagrelor,2TBDMS,isomer #6CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N14291.2Semi standard non polar33892256
Ticagrelor,3TBDMS,isomer #1CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N14487.2Semi standard non polar33892256
Ticagrelor,3TBDMS,isomer #2CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C2=N14441.1Semi standard non polar33892256
Ticagrelor,3TBDMS,isomer #3CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N14438.9Semi standard non polar33892256
Ticagrelor,3TBDMS,isomer #4CCCSC1=NC(N([C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)[Si](C)(C)C(C)(C)C)=C2N=NN([C@@H]3C[C@H](OCCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N14397.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ticagrelor GC-MS (Non-derivatized) - 70eV, Positivesplash10-090c-3200910000-8b79fcacb4bbd3c8fab82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ticagrelor GC-MS (2 TMS) - 70eV, Positivesplash10-0uei-5810579000-20481db318bcc027bef12017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 10V, Negative-QTOFsplash10-024i-1004970000-5da4a33eeb60b4a3850e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 20V, Negative-QTOFsplash10-004i-2211900000-13d60262b192397cc4df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 40V, Negative-QTOFsplash10-0229-9302000000-8855f16a2d39f5e7b1172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 10V, Negative-QTOFsplash10-01ox-0000910000-5bf0d0b014f726f6db672021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 20V, Negative-QTOFsplash10-03di-0009510000-c180eccd8007f884d4352021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 40V, Negative-QTOFsplash10-03e9-4019200000-93d3e549ebb942a0dc232021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 10V, Positive-QTOFsplash10-00fr-7102390000-5ddf85cefc95eb7cfd002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 20V, Positive-QTOFsplash10-0006-9000200000-b1a384d3e0d350dd568c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 40V, Positive-QTOFsplash10-0006-9602000000-b1c6a485f456d4e53cd62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 10V, Positive-QTOFsplash10-00di-0000090000-17c084128bca3f965b752021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 20V, Positive-QTOFsplash10-03fr-0004910000-87f14bc691b30704b0dd2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticagrelor 40V, Positive-QTOFsplash10-03y3-0059500000-9cd03ba6ec0a41188c2d2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB08816 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB08816 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08816
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8047109
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTicagrelor
METLIN IDNot Available
PubChem Compound9871419
PDB IDTIQ
ChEBI ID68558
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). FDA label . .

Enzymes

General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Teng R, Oliver S, Hayes MA, Butler K: Absorption, distribution, metabolism, and excretion of ticagrelor in healthy subjects. Drug Metab Dispos. 2010 Sep;38(9):1514-21. doi: 10.1124/dmd.110.032250. Epub 2010 Jun 15. [PubMed:20551239 ]
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for ADP and ATP coupled to G-proteins that inhibit the adenylyl cyclase second messenger system. Not activated by UDP and UTP. Involved in platelets aggregation
Gene Name:
P2RY12
Uniprot ID:
Q9H244
Molecular weight:
39438.4