Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0I5ZK)
DIG Name
Xipamide
Synonyms    Click to Show/Hide the Synonyms of This DIG
XIPAMIDE; 14293-44-8; 4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide; Diurexan; Xipamid; Aquaphor; Diurex (lacer); Aquaphor (diuretic); UNII-4S9EY0NUEC; Be 1293; C15H15ClN2O4S; MJF 10,938; Benzamide, 5-(aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-; 4-Chloro-5-sulfamoyl-2',6'-salicyloxylidide; 4S9EY0NUEC; 2',6'-Salicyloxylidide, 4-chloro-5-sulfamoyl-; BE-1293; 4-Chlor-5-sulfamoyl-2',6'-salicyloxylidid; MJF-10938; NCGC00182543-01; Aquaphoril; Zipix; Aquaphor(tm), original formula ointment base; DSSTox_CID_3744; DSSTox_RID_77179; DSSTox_GSID_23744; Chronexan; Xipamida; Xipamidum; Xipamidum [INN-Latin]; Xipamida [INN-Spanish]; Benzamide,5-(aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-; Xipamide [USAN:INN:BAN]; CAS-14293-44-8; EINECS 238-216-4; MJF 10938; BRN 2778357; Lumitens; Xipamide (USAN); 4-Chlor-5-sulfamoyl-2',6'-salicyloxylidid [German]; SCHEMBL43532; CHEMBL517199; GTPL7900; DTXSID5023744; CHEBI:135499; ZINC538538; 4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoyl-benzamide; BEI-1293; Tox21_112975; 5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxybenzamide; AC-911; ANW-46529; MFCD00865927; s5076; AKOS015889012; Tox21_112975_1; CCG-268092; CS-W023041; DB13803; DS-1401; HY-W042301; MP-1741; NCGC00182543-02; AK-72871; AB0012818; FT-0659690; FT-0675876; 4-Chloro-5-sulfamoyl-2',6'-salicyloxilidide; D06341; 293X448; A807988; Q600951; Q-201936; 4-Chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulphamoylbenzamide; 4-chloranyl-N-(2,6-dimethylphenyl)-2-oxidanyl-5-sulfamoyl-benzamide; 5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxybenzamide #
DIG Function
Ointment base
PubChem CID
26618
Formula
C15H15ClN2O4S
Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N
InChI
1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)
InChIKey
MTZBBNMLMNBNJL-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=26618"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 354.8 Topological Polar Surface Area 118
XlogP 2.9 Complexity 526
Heavy Atom Count 23 Rotatable Bond Count 3
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Cannabinoid CB1 receptor (CNR1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 199.53 nM (estimated based on the structural similarity with CHEMBL246302 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.82010582
                    Tested Species Homo sapiens (Human)
                    UniProt ID CNR1_HUMAN
References
1 Arylsulfonamides as a new class of cannabinoid CB1 receptor ligands: identification of a lead and initial SAR studies. Bioorg Med Chem Lett. 2007 Jan 1; 17(1):272-7.

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