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

General Information of Drug (ID: DR2028)
Drug Name
Propandiamine
Synonyms
1,3-Diaminopropane; Propane-1,3-diamine; Trimethylenediamine; XFNJVJPLKCPIBV-UHFFFAOYSA-N; aminopropylamine; 1,3-Propane-diamine; 1,3-Propanediamine; 1,3-Propylenediamine; 1,3-diaminepropane; 1,3-diaminopropan; 1,3-diaminopropane; 1,3-propandiamine; 1,3-propane diamine; 1,3diaminopropane; 1.3-diaminopropane; 109-76-2; 3-Aminopropylamine; AI3-25358; BRN 0605277; C00986; CB3ISL56KG; CCRIS 4054; CHEBI:15725; EINECS 203-702-7; EINECS 268-600-7; H2N(CH2)3NH2; MFCD00008228; NSC 8154; UNII-CB3ISL56KG; a,w-Propanediamine; alpha,omega-Propanediamine
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 74.13 Topological Polar Surface Area 52
Heavy Atom Count 5 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
428
ChEBI ID
CHEBI:35411
CAS Number
109-76-2
Formula
C3H10N2
Canonical SMILES
C(CN)CN
InChI
1S/C3H10N2/c4-2-1-3-5/h1-5H2
InChIKey
XFNJVJPLKCPIBV-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Beta-alanine DM002420
239
Oxidation - Dehydrogenation from CyProduct 1 Human
CO2 DM000908
280
Oxidation - Dehydrogenation from CyProduct 1 Human
Propandiamine M1 PDM007652
75
Oxidation - Oxidation from CyProduct 1 Human
Propandiamine M3 PDM007654
868
Other reaction - Amine group addition 1 Human
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 = 0.107 microM
SAT1_HUMAN
[2]
References
1 Amines, Aliphatic. Ullmann's Encyclopedia of Industrial Chemistry. WileyVCH Verlag GmbH Co. KGaA, 2013.
2 Mechanistic and structural analysis of human spermidine/spermine N1-acetyltransferase. Biochemistry. 2007 Jun 19;46(24):7187-95.

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