Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2119)
Drug Name
Phenylethanolamine
Synonyms
Bisnorephedrine; Ethanol, 2-amino-1-phenyl-; Phenethanolamine; Phenethylamine, beta-hydroxy-; Phenylethanolamin; beta-Hydroxy-beta-phenylethylamine; beta-Hydroxyphenethylamine; beta-Phenethanolamine; phenylethanolamine; (+-)-Phenylethanolamine; (+-)-alpha-Phenylglycinol; (RS)-2-Amino-1-phenylethanol; 2-Amino-1-phenyl-1-ethanol; 2-Amino-1-phenylethanol; 2-Hydroxy-2-phenylethylamine; 2-Phenyl-2-hydroxyethylamine; 2-amino-1-phenylethan-1-ol; 7568-93-6; Benzenemethanol, .alpha.-(aminomethyl)-; alpha-(Aminomethyl)benzyl alcohol
Indication Arteriosclerosis obliterans [ICD11: BD40] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 137.18 Topological Polar Surface Area 46.2
Heavy Atom Count 10 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
1000
ChEBI ID
CHEBI:16343
CAS Number
7568-93-6
Formula
C8H11NO
Canonical SMILES
C1=CC=C(C=C1)C(CN)O
InChI
1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
InChIKey
ULSIYEODSMZIPX-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
N-Methylphenylethanolamine DM014828
913
Conjugation - N-methylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012693 Phenylethanolamine N-Methylphenylethanolamine Conjugation - N-methylation PNMT [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Phenylethanolamine N-methyltransferase (PNMT) DME0543 Homo sapiens
PNMT_HUMAN
2.1.1.28
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Phenylethanolamine N-methyltransferase (PNMT) DME0543 Km = 0.1 microM
PNMT_HUMAN
[2]
References
1 Gypenoside XVII prevents atherosclerosis by attenuating endothelial apoptosis and oxidative stress: insight into the ERalpha-mediated PI3K/Akt pathway. Int J Mol Sci. 2017 Feb 9;18(2). pii: E77.
2 Structural, mutagenic, and kinetic analysis of the binding of substrates and inhibitors of human phenylethanolamine N-methyltransferase. J Med Chem. 2005 Nov 17;48(23):7243-52.
3 Discriminative stimulus properties of beta-phenylethylamine, deuterated beta-phenylethylamine, phenylethanolamine and some metabolites of phenylethylamine in rodents

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