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

General Information of Drug (ID: DR1808)
Drug Name
SPC-100270
Synonyms
DL-threo-Dihydrosphingosine; Dihydrosphingosine; L-(-)-threo-Sphingnine; L-threo-Dihydrosphingosine; OWA98U788S; SAFINGOL; SPC 100270; SPC-100270; Safingol ( L-threo-sphinganine); Safingol HCl; Safingol [USAN:INN]; (-)-threo-Dihydrosphingosine; (2S,3S)-2-Amino-1,3-octadecanediol; (2S,3S)-2-aminooctadecane-1,3-diol; 1,3-Octadecanediol, 2-amino-, (2S,3S)-; 15639-50-6; 2S-aminooctadecane-1,3R-diol; CAS-15639-50-6; DSSTox_CID_25768; DSSTox_GSID_45768; DSSTox_RID_81110; L-threo-2-Amino-1,3-octadecanediol; UNII-OWA98U788S
Indication Psoriasis vulgaris [ICD11: EA90] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 301.5 Topological Polar Surface Area 66.5
Heavy Atom Count 21 Rotatable Bond Count 16
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
3058739
CAS Number
15639-50-6
TTD Drug ID
D07CAQ
Formula
C18H39NO2
Canonical SMILES
CCCCCCCCCCCCCCCC(C(CO)N)O
InChI
1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1
InChIKey
OTKJDMGTUTTYMP-ROUUACIJSA-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
L-threo-dihydroceramide DM003543
124483551
Unclear 1 [3]
Sphinganine-1-phosphate DM003540
644260
Unclear 1 [3]
Ethanolamine-1-phosphate DM003546 N. A. Unclear 2 [3]
Hexadecanal DM003541
984
Unclear 2 [3]
L-threo-dihydroglycosphin-golipids DM003545 N. A. Unclear 2 [3]
L-threo-dihydrosphingomyelin DM003544 N. A. Unclear 2 [3]
Fatty acid DM003542
56842239
Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003978 SPC-100270 Sphinganine-1-phosphate Unclear Unclear [3]
MR003981 SPC-100270 L-threo-dihydroceramide Unclear Unclear [3]
MR003982 L-threo-dihydroceramide L-threo-dihydrosphingomyelin Unclear Unclear [3]
MR003983 L-threo-dihydroceramide L-threo-dihydroglycosphin-golipids Unclear Unclear [3]
MR003979 Sphinganine-1-phosphate Hexadecanal Unclear Unclear [3]
MR003984 Sphinganine-1-phosphate Ethanolamine-1-phosphate Unclear Unclear [3]
MR003980 Hexadecanal Fatty acid Unclear Unclear [3]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT00084812) Safingol and Cisplatin in Treating Patients With Locally Advanced or Metastatic Solid Tumors.
2 Sex differences in rat hepatic cytolethality of the protein kinase C inhibitor safingol: role of biotransformation. Toxicol Appl Pharmacol. 1996 Apr;137(2):173-81.
3 Metabolism of the unnatural anticancer lipid safingol, L-threo-dihydrosphingosine, in cultured cells

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