Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00908)
Name
Cangrelor
Synonyms    Click to Show/Hide the Synonyms of This API
Cangrelor; 163706-06-7; Kengreal; Cangrelor free acid; UNII-6AQ1Y404U7; AR-C69931XX; CHEMBL334966; [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; 6AQ1Y404U7; 163706-06-7 (free acid); kengrexal; (dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)methyl)phosphonic acid; 5'-Adenylicacid,N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-,anhydridewithP,P'-(dichloromethylene)bis[phosphonicacid](1:1); Cangrelor [USAN:INN:BAN]; ARL69931; Cangrelor (USAN/INN); GTPL1776; SCHEMBL6113860; AMMD00024; ARL 69931MX; CHEBI:90841; HSDB 8489; DTXSID90167651; AR-C-69931MX; BDBM50118225; MFCD09837758; ZINC85537017; AM85616; DB06441; SB16788; NCGC00480787-02; 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine; AC-28809; A12843; D03359; Q3655338; (Dichloromethylene)diphosphonic N-(2-(methylsulfanyl)ethyl)-2-((3,3,3-trifluoropropyl)sulfanyl-5'-adenylic monoanhydride; 5'-Adenylic acid, N-(2-(methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-, monoanhydride with (dichloromethylene)bis(phosphonic acid)
Clinical Status
Approved
PubChem CID
9854012
Formula
C17H25Cl2F3N5O12P3S2
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
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
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=9854012"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 776.4 Topological Polar Surface Area 307
XlogP -1 Complexity 1140
Heavy Atom Count 44 Rotatable Bond Count 15
Hydrogen Bond Donor Count 7 Hydrogen Bond Acceptor Count 21
Full List of Drug Formulations (DFMs) Containing This API
          Cangrelor 50mg/vial powder Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Mannitol; Sorbitol; Sodium Hydroxide
                   Dosage Form Powder
                   Company Chiesi
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [1]
References
1 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.

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