Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0XR9O)
DIG Name
O-tolyl biguanide
Synonyms    Click to Show/Hide the Synonyms of This DIG
1-(o-Tolyl)biguanide; 93-69-6; o-Tolylbiguanide; o-Tolyl biguanide; Sopanox; Aliant; 1-o-Tolylbiguanide; o-Tolyldiguanide; Vulkacit 1000; Nocceler BG; Eponoc B; N-(2-Methylphenyl)imidodicarbonimidic diamide; Imidodicarbonimidic diamide, N-(2-methylphenyl)-; BIGUANIDE, 1-o-TOLYL-; UNII-5T9Z06LCV4; NSC 164906; 1-(diaminomethylidene)-2-(2-methylphenyl)guanidine; 2-Tolylbiguanide; 5T9Z06LCV4; EINECS 202-268-6; amino{imino[(2-methylphenyl)amino]methyl}carboxamidine; BRN 0612193; Dimotol; a-o-Tolyl-biguanid; OTBG; 1-(o-Tolyl) biguanide; Maybridge4_003206; ACMC-209rn2; EC 202-268-6; Imidodicarbonimidic diamide, N-(methylphenyl)-; DSSTox_CID_22051; DSSTox_RID_79906; 1-(2-methylphenyl)biguanide; DSSTox_GSID_42051; SCHEMBL38790; 1-carbamimidamido-N-(2-methylphenyl)methanimidamide; 1-(o-Tolyl)biguanide, 98%; CHEMBL3183356; DTXSID3042051; SCHEMBL14879645; SCHEMBL19038554; SQZCAOHYQSOZCE-UHFFFAOYSA-; ALBB-022019; NSC51980; ZINC3875632; Tox21_301315; ANW-40092; MFCD00019731; NSC-51980; NSC164906; SBB016588; STK102789; AKOS001011970; MCULE-5684506816; NSC-164906; CAS-93-69-6; NCGC00255718-01; 147140-65-6; LS-06768; DB-057421; FT-0605844; R1383; ST50106256; EN300-59645; W-100231; BRD-K61920698-003-01-1; Q27262844; F3297-0020
DIG Function
Antioxidant
PubChem CID
7155
Formula
C9H13N5
Canonical SMILES
CC1=CC=CC=C1N=C(N)N=C(N)N
InChI
1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)
InChIKey
SQZCAOHYQSOZCE-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=7155"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 191.23 Topological Polar Surface Area 103
XlogP 0.3 Complexity 242
Heavy Atom Count 14 Rotatable Bond Count 2
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 1
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Serotonin receptor 3A (5HT3A) 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 Ki = 88 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID 5HT3A_HUMAN
            DBT Name: Trace amine receptor 1 (TAAR1) 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 EC50 = 1700 nM (estimated based on the structural similarity with CHEMBL291064 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.954022989
                    Tested Species Mus musculus (Mouse)
                    UniProt ID TAAR1_MOUSE
            DBT Name: Alpha-1A adrenoceptor (ADA1A) 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 EC50 = 5 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA1A_HUMAN
            DBT Name: Alpha-2A adrenoceptor (ADA2A) 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 = 7.1 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA2A_HUMAN
References
1 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
2 Novel biguanide-based derivatives scouted as TAAR1 agonists: Synthesis, biological evaluation, ADME prediction and molecular docking studies. Eur J Med Chem. 2017 Feb 15; 127:781-792.

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