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

General Information of Drug (ID: DR1504)
Drug Name
CCG-205124
Synonyms
Spermidin; Spermidine; spermidine; (4-aminobutyl)(3-aminopropyl)amine; 1,4-Butanediamine, N-(3-aminopropyl)-; 1,4-Diaminobutane, N-(3-aminopropyl)-; 1,5,10-Triazadecane; 1,8-Diamino-4-azaoctane; 124-20-9; 4-Azaoctamethylenediamine; 4-Azaoctane-1,8-diamine; AI3-26636; BRN 1698591; EINECS 204-689-0; MFCD00008229; N-(3-Aminopropyl)-1,4-butane-diamine; N-(3-Aminopropyl)-1,4-butanediamine; N-(3-Aminopropyl)-1,4-diaminobutane; N-(3-aminopropyl)butane-1,4-diamine; N1-(3-Aminopropyl)butane-1,4-diamine; UNII-U87FK77H25
Indication Psoriasis vulgaris [ICD11: EA90] Phase 3 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 145.25 Topological Polar Surface Area 64.099
Heavy Atom Count 10 Rotatable Bond Count 7
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
1102
PubChem SID
3609 ; 600884 ; 825208 ; 829689 ; 833127 ; 3134393 ; 5612033 ; 7890553 ; 8143482 ; 8150974 ; 11111787 ; 11113819 ; 11336182 ; 11361421 ; 11362759 ; 11365321 ; 11367883 ; 11371932 ; 11374680 ; 11376045 ; 11408685 ; 11462393 ; 11484683 ; 11488690 ; 11490792 ; 11492915 ; 11493819 ; 11537848 ; 15146776 ; 17436308 ; 24439453 ; 24771118 ; 24845842 ; 24888388 ; 24888389 ; 24899434 ; 24899529 ; 24899590 ; 26706955 ; 26710067 ; 26713681 ; 26737363 ; 26751992 ; 31647434 ; 46392889 ; 46504199 ; 46504202 ; 46506086 ; 47365289 ; 47440358
ChEBI ID
CHEBI:16610
CAS Number
124-20-9
TTD Drug ID
D08BXT
Formula
C7H19N3
Canonical SMILES
C(CCNCCCN)CN
InChI
1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
InChIKey
ATHGHQPFGPMSJY-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
AcSPD N1-acetylspermidine DM002525
496
Unclear 1 [2]
Spermine DM001722
1103
Unclear 1 [2]
N--Acetylspermine DM002523
916
Unclear 2 [2]
Putrescine DM003089
1045
Unclear 2 [2]
N,N-Diacetylaspermine DM002524
132679
Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000578 CCG-205124 Spermine Unclear SST [2]
MR000579 CCG-205124 N-Acetylspermidine Unclear SSAT [2]
MR000577 N-Acetylspermidine Putrescine Unclear Unclear [2]
MR000575 Spermine N--Acetylspermine Unclear SSAT [2]
MR000576 N--Acetylspermine N,N-Diacetylaspermine Unclear SSAT [2]
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
[1]
Somatostatin (SST) DMEN055 Homo sapiens
SMS_HUMAN
4.2.99.18
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Putrescine acetyltransferase (SSAT1) DME0216 Km = 0.022 microM
SAT1_HUMAN
[3]
References
1 The use of novel C-methylated spermidine derivatives to investigate the regulation of polyamine metabolism. J Med Chem. 2011 Jul 14;54(13):4611-8.
2 The Association between Spermidine/Spermine N(1)-Acetyltransferase (SSAT) and Human Malignancies Int J Mol Sci. 2022 May 25;23(11):5926. doi: 10.3390/ijms23115926.
3 Mechanistic and structural analysis of human spermidine/spermine N1-acetyltransferase. Biochemistry. 2007 Jun 19;46(24):7187-95.

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