Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00949)
Name
Cisatracurium
Synonyms    Click to Show/Hide the Synonyms of This API
Cisatracurium; 96946-41-7; UNII-QX62KLI41N; QX62KLI41N; 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate; Cisatracurium cation; ISO045; (1R-cis,1'R-cis)-atracurium; CHEMBL1201248; SCHEMBL13057748; DTXSID60873212; CHEBI:140621; (1R,2R,1'R,2'R)-atracurium; ZINC238809664; DB00565; DB13450; (1r,2r,1'r,2'r)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]; AB01566880_01; UNII-2GQ1IRY63P component YXSLJKQTIDHPOT-LJCJQEJUSA-N; UNII-SKE79AOA7L component YXSLJKQTIDHPOT-LJCJQEJUSA-N; (1R,1'R,2R,2'R)-2,2'-((Pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium); (1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]; 2,2'-[Pentamethylenebis(oxycarbonylethylene)]bis[(1R,2R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinolinium]; Isoquinolinium, 2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, [1R-[1; A,2; A(1'R*,2'R*)]]-
Clinical Status
Approved
PubChem CID
62887
Formula
C53H72N2O12+2
Canonical SMILES
C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
InChI
1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1
InChIKey
YXSLJKQTIDHPOT-LJCJQEJUSA-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=62887"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 929.1 Topological Polar Surface Area 126
XlogP 7.9 Complexity 1390
Heavy Atom Count 67 Rotatable Bond Count 26
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 12
Full List of Drug Formulations (DFMs) Containing This API
          Cisatracurium 20mg/10ml injectable 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
Benzenesulfonic Acid; Benzyl Alcohol; Water
                   Dosage Form Injectable
                   Company Cadila Healthcare Limited
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Benzyl alcohol DIG Info Indoleamine 2,3-dioxygenase 1 (IC50 = 1400 nM) [1]
Benzenesulfonic acid DIG Info Carbonic anhydrase (IC50 = 2000 nM) [2]
          Cisatracurium 10mg/5ml injectable 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
Benzenesulfonic Acid; Benzyl Alcohol; Water
                   Dosage Form Injectable
                   Company Abbvie
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Benzyl alcohol DIG Info Indoleamine 2,3-dioxygenase 1 (IC50 = 1400 nM) [1]
Benzenesulfonic acid DIG Info Carbonic anhydrase (IC50 = 2000 nM) [2]
References
1 O-alkylhydroxylamines as rationally-designed mechanism-based inhibitors of indoleamine 2,3-dioxygenase-1. Eur J Med Chem. 2016 Jan 27; 108:564-576.
2 Sulfonylmethanesulfonamide inhibitors of carbonic anhydrase. J Med Chem. 1993 Jul 23; 36(15):2134-41.

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