Details of the Drug

General Information of Drug (ID: DM8JRH0)

Drug Name

Cangrelor

Synonyms

Cangrelor; 163706-06-7; Kengreal; UNII-6AQ1Y404U7; AR-C69931XX; CHEMBL334966; 6AQ1Y404U7; kengrexal; 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine; 5'-Adenylicacid,N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-,anhydridewithP,P'-(dichloromethylene)bis[phosphonicacid](1:1)

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

776.4

Logarithm of the Partition Coefficient (xlogp)

-1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Clearance: The drug present in the plasma can be removed from the body at the rate of 9.06 mL/min/kg [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 3 - 6 minutes [2]
Metabolism: The drug is metabolized via the dephosphorylation to its primary metabolite []
Unbound Fraction: The unbound fraction of drug in plasma is 0.02% [2]
Vd: The volume of distribution (Vd) of drug is 3.9 L []

Adverse Drug Reaction (ADR)

ADR Term	Variation	Related DOT	DOT ID	REF
Renal failure acute	Not Available	UMOD	OTHP6Y7F	[3]
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Chemical Identifiers

Formula: C17H25Cl2F3N5O12P3S2
IUPAC Name: [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
Canonical SMILES: CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)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
InChIKey: PAEBIVWUMLRPSK-IDTAVKCVSA-N

Cross-matching ID

PubChem CID: 9854012
ChEBI ID: CHEBI:90841
CAS Number: 163706-06-7
DrugBank ID: DB06441
TTD ID: D09QBG
ACDINA ID: D00908

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 12 (P2RY12)	TTZ1DT0	P2Y12_HUMAN	Antagonist	[4]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Uromodulin	OTHP6Y7F	UROM_HUMAN	Drug Response	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Same Disease as Cangrelor

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Disease	REF
Apixaban	DM89JLN	Major	Increased risk of bleeding by the combination of Cangrelor and Apixaban.	Thrombosis [DB61-GB90]	[5]
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Coadministration of a Drug Treating the Disease Different from Cangrelor (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Levomilnacipran	DMV26S8	Moderate	Increased risk of bleeding by the combination of Cangrelor and Levomilnacipran.	Chronic pain [MG30]	[6]
Regorafenib	DMHSY1I	Major	Increased risk of bleeding by the combination of Cangrelor and Regorafenib.	Colorectal cancer [2B91]	[5]
Intedanib	DMSTA36	Moderate	Increased risk of bleeding by the combination of Cangrelor and Intedanib.	Colorectal cancer [2B91]	[7]
Ardeparin	DMYRX8B	Major	Increased risk of bleeding by the combination of Cangrelor and Ardeparin.	Coronary thrombosis [BA43]	[5]
Danaparoid	DM6CLBN	Major	Increased risk of bleeding by the combination of Cangrelor and Danaparoid.	Deep vein thrombosis [BD71]	[8]
Vilazodone	DM4LECQ	Moderate	Increased risk of bleeding by the combination of Cangrelor and Vilazodone.	Depression [6A70-6A7Z]	[6]
Vortioxetine	DM6F1PU	Moderate	Increased risk of bleeding by the combination of Cangrelor and Vortioxetine.	Depression [6A70-6A7Z]	[6]
Desvenlafaxine	DMHD4PE	Moderate	Increased risk of bleeding by the combination of Cangrelor and Desvenlafaxine.	Depression [6A70-6A7Z]	[6]
Apigenin	DMI3491	Minor	Increased risk of bleeding by the combination of Cangrelor and Apigenin.	Discovery agent [N.A.]	[9]
Avapritinib	DMK2GZX	Major	Increased risk of bleeding by the combination of Cangrelor and Avapritinib.	Gastrointestinal stromal tumour [2B5B]	[5]
Calaspargase pegol	DMQZBXI	Moderate	Increased risk of bleeding by the combination of Cangrelor and Calaspargase pegol.	Malignant haematopoietic neoplasm [2B33]	[10]
Acalabrutinib	DM7GCVW	Major	Increased risk of bleeding by the combination of Cangrelor and Acalabrutinib.	Mature B-cell lymphoma [2A85]	[11]
Ibrutinib	DMHZCPO	Major	Increased risk of bleeding by the combination of Cangrelor and Ibrutinib.	Mature B-cell lymphoma [2A85]	[12]
Ponatinib	DMYGJQO	Major	Increased risk of bleeding by the combination of Cangrelor and Ponatinib.	Mature B-cell lymphoma [2A85]	[13]
Panobinostat	DM58WKG	Major	Increased risk of bleeding by the combination of Cangrelor and Panobinostat.	Multiple myeloma [2A83]	[14]
Vorapaxar	DMA16BR	Major	Increased risk of bleeding by the combination of Cangrelor and Vorapaxar.	Myocardial infarction [BA41-BA43]	[5]
Nepafenac	DMYK490	Moderate	Increased risk of bleeding by the combination of Cangrelor and Nepafenac.	Osteoarthritis [FA00-FA05]	[15]
MK-4827	DMLYGH4	Moderate	Increased risk of bleeding by the combination of Cangrelor and MK-4827.	Ovarian cancer [2C73]	[5]
Curcumin	DMQPH29	Minor	Increased risk of bleeding by the combination of Cangrelor and Curcumin.	Solid tumour/cancer [2A00-2F9Z]	[16]
Cabozantinib	DMIYDT4	Major	Increased risk of bleeding by the combination of Cangrelor and Cabozantinib.	Thyroid cancer [2D10]	[17]
Betrixaban	DM2C4RF	Major	Increased risk of bleeding by the combination of Cangrelor and Betrixaban.	Venous thromboembolism [BD72]	[8]
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⏷ Show the Full List of 21 DDI Information of This Drug

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Mannitol	E00103	6251	Diluent; Flavoring agent; Lyophilization aid; Plasticizing agent; Tonicity agent
Sodium hydroxide	E00234	14798	Alkalizing agent
Sorbitan tristearate	E00516	17800859	Dispersing agent; Emulsifying agent; Solubilizing agent; Surfactant; Suspending agent; Vaccine adjuvant
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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Cangrelor 50mg/vial powder	50mg/vial	Powder	Intravenous

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1776).
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
4	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 328).
5	Cerner Multum, Inc. "UK Summary of Product Characteristics.".
6	Alderman CP, Moritz CK, Ben-Tovim DI "Abnormal platelet aggregation associated with fluoxetine therapy." Ann Pharmacother 26 (1992): 1517-9. [PMID: 1482806]
7	Product Information. Ofev (nintedanib). Boehringer Ingelheim, Ridgefield, CT.
8	Bodiford AB, Kessler FO, Fermo JD, Ragucci KR "Elevated international normalized ratio with the consumption of grapefruit and use of warfarin." SAGE Open Med Case Rep 0 (2013): 1-3. [PMID: 27489634]
9	Heck AM, DeWitt BA, Lukes AL "Potential interactions between alternative therapies and warfarin." Am J Health Syst Pharm 57 (2000): 1221-7 quiz 1228-30. [PMID: 10902065]
10	Caruso V, Iacoviello L, Di Castelnuovo A, et.al "Thrombotic complications in childhood acute lymphoblastic leukemia: a meta-analysis of 17 prospective studies comprising 1752 pediatric patients." Blood 108 (2006): 2216-22. [PMID: 16804111]
11	Product Information. Calquence (acalabrutinib). Astra-Zeneca Pharmaceuticals, Wilmington, DE.
12	Agencia Espaola de Medicamentos y Productos Sanitarios Healthcare "Centro de informacion online de medicamentos de la AEMPS - CIMA.".
13	Product Information. Iclusig (ponatinib). Ariad Pharmaceuticals Inc, Cambridge, MA.
14	Cerner Multum, Inc. "Australian Product Information.".
15	Product Information. Acular (ketorolac). Allergan Inc, Irvine, CA.
16	Abebe W "Herbal medication: potential for adverse interactions with analgesic drugs." J Clin Pharm Ther 27 (2002): 391-401. [PMID: 12472978]
17	Product Information. Cometriq (cabozantinib). Exelixis Inc, S San Francisco, CA.