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

General Information of Drug (ID: DR2029)
Drug Name
Diethylenetriamine
Synonyms
Aminoethylethandiamine; Ancamine DETA; Barsamide 115; Bis(2-aminoethyl)amine; Bis(beta-aminoethyl)amine; ChS-P 1; DIETHYLENETRIAMINE; Diethylene triamine; Epicure T; Epon 3223; Imino-bis-ethylamine; N,N-Bis(2-aminoethyl)amine; 1,2-Ethanediamine, N-(2-aminoethyl)-; 1,4,7-Triazaheptane; 1,5-Diamino-3-azapentane; 111-40-0; 2,2'-Diaminodiethylamine; 2,2'-Iminobis(ethanamine); 2,2'-Iminodiethylamine; 2-(2-Aminoethylamino)ethylamine; 3-Azapentane-1,5-diamine; N-(2-Aminoethyl)-1,2-ethanediamine; N-(2-aminoethyl)ethane-1,2-diamine
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 103.17 Topological Polar Surface Area 64.099
Heavy Atom Count 7 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
8111
ChEBI ID
CHEBI:30629
CAS Number
111-40-0
TTD Drug ID
D09WVV
Formula
C4H13N3
Canonical SMILES
C(CNCCN)N
InChI
1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
InChIKey
RPNUMPOLZDHAAY-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
CO2 DM000908
280
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006290 Diethylenetriamine Carbon dioxide Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Putrescine acetyltransferase (SSAT1) DME0216 Homo sapiens
SAT1_HUMAN
2.3.1.57
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Putrescine acetyltransferase (SSAT1) DME0216 Km = 0.194 microM
SAT1_HUMAN
[2]
References
1 Polyamines inhibit carbonic anhydrases by anchoring to the zinc-coordinated water molecule. J Med Chem. 2010 Aug 12;53(15):5511-22.
2 Mechanistic and structural analysis of human spermidine/spermine N1-acetyltransferase. Biochemistry. 2007 Jun 19;46(24):7187-95.
3 Pharmacokinetics and material balance studies of diethylenetriamine trihydrochloride in the Fischer 344 rat following oral, endotracheal or intravenous dosing

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