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

General Information of Drug (ID: DR1505)
Drug Name
KM-1406
Synonyms
Diaminopropyltetramethylenediamine; Spermine; Spermin; Spermine Derivative; Spermine, puriss; gerontine; musculamine; neuridine; spermine; 1,4-Bis(aminopropyl) butanediamine; 1,4-Bis(aminopropyl)butanediamine; 1,4-Butanediamine, N,N'-bis(3-aminopropyl)-; 4,9-Diaza-1,12-dodecanediamine; 4,9-Diazadodecamethylenediamine; 4,9-Diazadodecane-1,12-diamine; 71-44-3; MFCD00008215; N,N'-Bis(3-aminopropyl)-1,4-butanediamine; N,N'-Bis(3-aminopropyl)butane-1,4-diamine; N1,N1'-(Butane-1,4-diyl)bis(propane-1,3-diamine); UNII-2FZ7Y3VOQX
Indication Premature labour [ICD11: JB00] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 202.34 Topological Polar Surface Area 76.1
Heavy Atom Count 14 Rotatable Bond Count 11
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
1103
PubChem SID
4012 ; 140612 ; 585338 ; 600883 ; 826607 ; 855222 ; 3134394 ; 5612034 ; 7890561 ; 7980642 ; 8143356 ; 8150975 ; 10317955 ; 10533682 ; 11111791 ; 11113818 ; 11439632 ; 11446854 ; 14748726 ; 24439454 ; 24888220 ; 24899550 ; 24899594 ; 26701763 ; 26701869 ; 26704188 ; 26704193 ; 26704197 ; 26704245 ; 26704375 ; 26704579 ; 26705140 ; 26705170 ; 26705322 ; 26705370 ; 26705680 ; 26706947 ; 26706956 ; 26709511 ; 26710174 ; 26711528 ; 26712356 ; 26712786 ; 26713080 ; 26713117 ; 26713121 ; 26713142 ; 26713516 ; 26713534 ; 26713537
ChEBI ID
CHEBI:15746
CAS Number
71-44-3
TTD Drug ID
D0LD9S
Formula
C10H26N4
Canonical SMILES
C(CCNCCCN)CNCCCN
InChI
1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
InChIKey
PFNFFQXMRSDOHW-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
AcSPM DM003481
16211018
Unclear 1 [4]
SPD DM001721
1102
Oxidation - Oxidationn 1 [4]
SPD DM001721
1102
Unclear 2 [4]
AcSPD N1-acetylspermidine DM002525
496
Unclear 3 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003933 KM-1406 AcSPM Unclear SAT1 [4]
MR003936 KM-1406 SPD Oxidation - Oxidationn SMOX [4]
MR003934 AcSPM SPD Unclear Unclear [4]
MR003935 SPD AcSPD N1-acetylspermidine Unclear SAT1 [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Polyamine oxidase (PAOX) DME0582 Homo sapiens
PAOX_HUMAN
1.5.3.13
[2]
Putrescine acetyltransferase (SSAT1) DME0216 Homo sapiens
SAT1_HUMAN
2.3.1.57
[3]
Putrescine acetyltransferase (SSAT1) DME0216 Homo sapiens
SAT1_HUMAN
2.3.1.57
[4]
Spermine oxidase (SMOX) DME0590 Homo sapiens
SMOX_HUMAN
1.5.3.16
[5]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Putrescine acetyltransferase (SSAT1) DME0216 Km = 0.0057 microM
SAT1_HUMAN
[3]
References
1 ClinicalTrials.gov (NCT04004091) Prenatal Administration of Spermine Promotes Maturation of Premature Fetal Gut Epithelial Tight Junction: Experimental Study on Fetal Rabbit.
2 Polyamine catabolism and disease. Biochem J. 2009 Jul 15;421(3):323-38.
3 Mechanistic and structural analysis of human spermidine/spermine N1-acetyltransferase. Biochemistry. 2007 Jun 19;46(24):7187-95.
4 Spermine metabolism and anticancer therapy
5 Distinct immunomodulatory effects of spermine oxidase in colitis induced by epithelial injury or infection. Front Immunol. 2018 Jun 5;9:1242.

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