Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0M7DO)
DIG Name
Alitame
Synonyms    Click to Show/Hide the Synonyms of This DIG
Alitame; 80863-62-3; (S)-3-Amino-4-oxo-4-(((R)-1-oxo-1-((2,2,4,4-tetramethylthietan-3-yl)amino)propan-2-yl)amino)butanoic acid; UNII-PCE8DAE750; PCE8DAE750; (S)-3-((R)-1-(2,2,4,4-Tetramethylthietan-3-ylcarbamoyl)ethylcarbamoyl)-3-aminopropanoic acid; C14H25N3O4S; L-alpha-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide; (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid; CP-54,802; Alitame (Parent); SCHEMBL1324019; CHEMBL2104004; DTXSID3043780; ZINC2020491; AC-018; MFCD00868124; AKOS015840253; AKOS015920211; (3S)-3-amino-3-{[(1R)-1-[(2,2,4,4-tetramethylthietan-3-yl)carbamoyl]ethyl]carbamoyl}propanoic acid; AS-40930; W8554; S-4506; 863A623; Q424676; D-Alaninamide, L-a-aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-; D-Alaninamide, L-alpha-aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-; (3S)-3-AMINO-4-([(1R)-1-METHYL-2-OXO-2-[(2,2,4,4-TETRAMETHYL-3-THIETANYL)AMINO]ETHYL]AMINO)-4-OXOBUTANOIC ACID; (3S)-3-azaniumyl-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoate
DIG Function
Flavoring agent
PubChem CID
64763
Formula
C14H25N3O4S
Canonical SMILES
C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N
InChI
1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1
InChIKey
IVBOUFAWPCPFTQ-SFYZADRCSA-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=64763"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 331.43 Topological Polar Surface Area 147
XlogP -2.6 Complexity 465
Heavy Atom Count 22 Rotatable Bond Count 6
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 6
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Potential-driven transporter (PDT)
            DBT Name: Solute carrier SLC15A1 (PEPT1) 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 = 310000 nM (estimated based on the structural similarity with CHEMBL441685 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.826666667
                    Tested Species Homo sapiens (Human)
                    UniProt ID S15A1_HUMAN
References
1 Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding. J Med Chem. 2006 Jun 15; 49(12):3636-44.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.