ASPARTAME

Search structure
Synonyms:
APM
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: Z0H242BBR1

Structure
InChI Key IAOZJIPTCAWIRG-QWRGUYRKSA-N
Smile COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
InChI
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O5
Molecular Weight 294.31
AlogP -0.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 118.72
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Writer Protein methyltransferase SET domain
- - - - 10-32
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 115

Cross References

Resources Reference
ChEBI 2877
ChEMBL CHEMBL171679
DrugBank DB00168
EPA CompTox DTXSID0020107
FDA SRS Z0H242BBR1
Human Metabolome Database HMDB0001894
PDB PME
PubChem 134601
SureChEMBL SCHEMBL3636
ZINC ZINC000001532132
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