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

General Information of Drug (ID: DR2091)
Drug Name
DMI-trisphosphate
Synonyms
D-myo-inositol 1,3,4-trisphosphate; D-myo-Inositol-1,3,4-triphosphate; Inositol 1,3,4-triphosphate; SCHEMBL9382320; ZINC4095596; inositol 1,3,4-trisphosphate; myo-inositol 1,3,4-trisphosphate; (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL; 1,3,4-Itp; 1D-myo-Inositol 1,3,4-trisphosphate; 1D-myo-inositol 1,3,4-tris(dihydrogen phosphate); AC1L97DW; C01243; CHEBI:18228; CHEMBL329137; DB01729; I3S; MMWCIQZXVOZEGG-MLQGYMEPSA-N; d-myo-inositol-1,3,4-tris(dihydrogen phosphate)
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 420.1 Topological Polar Surface Area 261
Heavy Atom Count 24 Rotatable Bond Count 6
Hydrogen Bond Donor Count 9 Hydrogen Bond Acceptor Count 15
Cross-matching ID
PubChem CID
439455
ChEBI ID
CHEBI:18228
CAS Number
98102-63-7
Formula
C6H15O15P3
Canonical SMILES
C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChI
1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1
InChIKey
MMWCIQZXVOZEGG-MLQGYMEPSA-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
D-myo-inositol 3,4-bisphosphate DM003835
440211
Unclear 1 [5]
Ins 3-P DM003840 N. A. Unclear 1 [2]
Nositol 1,3-bisphosphate DM003838
128419
Unclear 1 [2] , [3]
D-myo-inositol 3- phosphate DM003836 N. A. Unclear 2 [5]
Ins 1-P DM003839 N. A. Hydrolysis - Hydrolyzation 2 [2]
Inositol DM003837
892
Unclear 3 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004199 DMI-trisphosphate D-myo-inositol 3,4-bisphosphate Unclear Unclear [5]
MR004202 DMI-trisphosphate Inositol 1,3-bisphosphate Unclear INPP1 [2], [3]
MR004204 DMI-trisphosphate Ins 3-P Unclear INPP4A [2]
MR004200 D-myo-inositol 3,4-bisphosphate D-myo-inositol 3- phosphate Unclear Unclear [5]
MR004203 Inositol 1,3-bisphosphate Ins 1-P Hydrolysis - Hydrolyzation INPP4A ... [2]
MR004201 D-myo-inositol 3- phosphate Inositol Unclear Unclear [5]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Inositol polyphosphate 1-phosphatase (INPP1) DMEN155 Homo sapiens
INPP_HUMAN
3.1.3.57
[2] , [3]
Inositol polyphosphate 4-phosphatase I (INPP4A) DME0525 Homo sapiens
INP4A_HUMAN
3.1.3.66
[4]
Inositol tetrakisphosphate 3-phosphatase (MIPP) DME0524 Homo sapiens
MINP1_HUMAN
3.1.3.62
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Inositol polyphosphate 4-phosphatase I (INPP4A) DME0525 Km = 0.046 microM
INP4A_HUMAN
[4]
References
1 Regiospecific phosphohydrolases from Dictyostelium as tools for the chemoenzymatic synthesis of the enantiomers D-myo-inositol 1,2,4-trisphosphate and D-myo-inositol 2,3,6-trisphosphate: non-physiological, potential analogues of biologically active D-myo-inositol 1,3,4-trisphosphate. Bioorg Med Chem Lett. 2001 Oct 22;11(20):2705-8.
2 The metabolism of inositol 1,3,4-trisphosphate to inositol 1,3-bisphosphate
3 Formation and metabolism of inositol 1,3,4,5-tetrakisphosphate in liver
4 The cDNA cloning and characterization of inositol polyphosphate 4-phosphatase type II. Evidence for conserved alternative splicing in the 4-phosphatase family. J Biol Chem. 1997 Sep 19;272(38):23859-64.
5 The metabolism of D-myo-inositol 1,4,5-trisphosphate and D-myo-inositol 1,3,4,5-tetrakisphosphate by porcine skeletal muscle

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