Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0T5CX)
DIG Name
Monoethanolamine lauryl sulfate
Synonyms    Click to Show/Hide the Synonyms of This DIG
MEA-Lauryl sulfate; Monoethanolamine lauryl sulfate; 4722-98-9; UNII-0AJD35M46A; 0AJD35M46A; Sulfuric acid, monododecyl ester, compd. with 2-aminoethanol (1:1); (2-Hydroxyethyl)ammonium dodecylsulfate; EINECS 225-214-3; (2-Hydroxyethyl)ammonium dodecyl sulphate; Dodecyl hydrogen sulfate - 2-aminoethanol (1:1); SCHEMBL97025; DTXSID0063573; 2-aminoethanol;dodecyl hydrogen sulfate; (2-hydroxyethyl)ammonium dodecylsulphate; Q27236540
DIG Function
Surfactant
PubChem CID
78449
Formula
C14H33NO5S
Canonical SMILES
CCCCCCCCCCCCOS(=O)(=O)O.C(CO)N
InChI
1S/C12H26O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-1-2-4/h2-12H2,1H3,(H,13,14,15);4H,1-3H2
InChIKey
QVBODZPPYSSMEL-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=78449"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 327.48 Topological Polar Surface Area 118
XlogP N.A. Complexity 254
Heavy Atom Count 21 Rotatable Bond Count 13
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 13 Digestive system disease Click to Show/Hide
Omeprazole
 API Info
Gastro-oesophageal reflux disease [ICD-11: DA22]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transferase (TFase)
            DBT Name: Noradrenaline N-methyltransferase (PNMT) 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 = 109000 nM (estimated based on the structural similarity with CHEMBL18542 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.76
                    Tested Species Bos taurus (Bovine)
                    UniProt ID PNMT_BOVIN
      Cell line (CELL)
            DBT Name: Cervical cancer HeLa cells (HeLa) 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 = 4360 nM (estimated based on the structural similarity with CHEMBL2420019 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.76
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0030
References
1 FDA label for approved omeprazole from the official website of the U.S. Food and Drug Administration.
2 Importance of the aromatic ring in adrenergic amines. 5. Nonaromatic analogues of phenylethanolamine as inhibitors of phenylethanolamine N-methyltransferase: role of hydrophobic and steric interactions. J Med Chem. 1981 Jan; 24(1):7-12.
3 Total synthesis and biological evaluation of clavaminol-G and its analogs. Eur J Med Chem. 2013 Sep; 67:384-9.

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