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

General Information of Drug (ID: DR1959)
Drug Name
Benzylamine
Synonyms
Aminotoluene; BENZYLAMINE; Benzenemethanamine; Monobenzylamine; Moringine; N-Benzylamine; Phenylmethylamine; Sumine 2005; Sumine 2006; TOLUENE,ALPHA-AMINO; benzyl amine; benzyl-amine; omega-Aminotoluene; phenylmethanamine; (Aminomethyl)benzene; (Phenylmethyl)amine; .alpha.-Aminotoluene; .omega.-Aminotoluene; 1-phenylmethanamine; 100-46-9; 1utj; 1utn; 2bza; A1O31ROR09; AI3-15299; BRN 0741984; CHEBI:40538; CHEMBL522; EINECS 202-854-1; HSDB 2795; MFCD00008106; NSC 8046; UNII-A1O31ROR09; a-Aminotoluene; alpha-Aminotoluene
Indication Functional nausea/vomiting [ICD11: DD90] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 107.15 Topological Polar Surface Area 26
Heavy Atom Count 8 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
7504
ChEBI ID
CHEBI:40538
CAS Number
100-46-9
Formula
C7H9N
Canonical SMILES
C1=CC=C(C=C1)CN
InChI
1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
InChIKey
WGQKYBSKWIADBV-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
Benzaldehyde DM006938
240
Unclear 1 [5]
Benzamide DM006921
2331
Unclear 1 [3]
Benzylamine M14 DM006934 N. A. Unclear 1 [3]
Benzylamine M17 DM006930
76639
Unclear 1 [3]
Hydrogen peroxide DM001730
784
Unclear 1 [5]
Midostaurin Metabolite P6 DM001360
243
Unclear 1 [3]
Benzylamine M10 DM006936 N. A. Unclear 2 [3]
Benzylamine M12 DM006928
445707
Unclear 2 [3]
Benzylamine M15 DM006922 N. A. Unclear 2 [3]
Benzylamine M18 DM006935 N. A. Unclear 2 [3]
Benzylamine M5 DM006931 N. A. Unclear 2 [3]
Benzylamine M9 DM006937
61180967
Unclear 2 [3]
Midostaurin Metabolite P6B DM001361
464
Unclear 2 [3]
3,4-Dihydroxybenzamide DM006926
148675
Unclear 3 [3]
Benzylamine M13 DM006929
193613
Unclear 3 [3]
Benzylamine M2 DM006923 N. A. Unclear 3 [3]
Benzylamine M6 DM006932
91372567
Unclear 3 [3]
Benzylamine M3 DM006924 N. A. Unclear 4 [3]
Cysteine DM001531
5862
Unclear 5 [3]
⏷ Show the Full List of 19  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007535 Benzylamine Benzamide Unclear CYP2E1 ... [3]
MR007541 Benzylamine Benzylamine M16 Unclear Unclear [3]
MR007544 Benzylamine Benzylamine M17 Unclear Unclear [3]
MR007548 Benzylamine Benzylamine M14 Unclear Unclear [3]
MR007552 Benzylamine Benzaldehyde Unclear SSAO [5]
MR007553 Benzylamine Hydrogen peroxide Unclear SSAO [5]
MR007536 Benzamide Benzylamine M15 Unclear Unclear [3]
MR007549 Benzylamine M14 Benzylamine M18 Unclear Unclear [3]
MR007542 Benzylamine M16 Benzylamine M12 Unclear Unclear [3]
MR007547 Benzylamine M16 Benzylamine M1 Unclear Unclear [3]
MR007545 Benzylamine M17 Benzylamine M5 Unclear Unclear [3]
MR007550 Benzylamine M17 Benzylamine M10 Unclear Unclear [3]
MR007551 Benzylamine M17 Benzylamine M9 Unclear Unclear [3]
MR007543 Benzylamine M12 Benzylamine M13 Unclear Unclear [3]
MR007537 Benzylamine M15 Benzylamine M2 Unclear Unclear [3]
MR007540 Benzylamine M15 3,4-Dihydroxybenzamide Unclear gt [3]
MR007546 Benzylamine M5 Benzylamine M6 Unclear Unclear [3]
MR007538 Benzylamine M2 Benzylamine M3 Unclear Unclear [3]
MR007539 Benzylamine M3 Cysteine Unclear Unclear [3]
⏷ Show the Full List of 19 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Copper amine oxidase (AOC3) DME0405 Homo sapiens
AOC3_HUMAN
1.4.3.21
[2]
Cytochrome P450 2A1 (Cyp2a1) DMEN371 Rattus norvegicus
CP2A1_RAT
1.14.14.1
[3]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[3]
Glutathione Transferase (gt) DMEN372 Rattus norvegicus Not Available Not Available [3]
Monoamine oxidase type A (MAO-A) DME0044 Homo sapiens
AOFA_HUMAN
1.4.3.4
[4]
Semicarbazide-sensitive amine oxidase (AOC2) DME0477 Homo sapiens
AOC2_HUMAN
1.4.3.21
[2]
⏷ Show the Full List of 6  DME(s)
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Semicarbazide-sensitive amine oxidase (AOC2) DME0477 Km = 0.167 microM
AOC2_HUMAN
[2]
Copper amine oxidase (AOC3) DME0405 Km = 0.167 microM
AOC3_HUMAN
[2]
Monoamine oxidase type A (MAO-A) DME0044 Km = 0.21 microM
AOFA_HUMAN
[4]
References
1 Preparing a man to orbit.
2 The unique substrate specificity of human AOC2, a semicarbazide-sensitive amine oxidase. Cell Mol Life Sci. 2009 Aug;66(16):2743-57.
3 Bioactivation of benzylamine to reactive intermediates in rodents: formation of glutathione, glutamate, and peptide conjugates
4 Do monomeric vs dimeric forms of MAO-A make a difference? A direct comparison of the catalytic properties of rat and human MAO-A's. J Neural Transm (Vienna). 2007;114(6):721-4.
5 Chronic benzylamine administration in the drinking water improves glucose tolerance, reduces body weight gain and circulating cholesterol in high-fat diet-fed mice

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