Details of the Drug

General Information of Drug (ID: DM3GYFZ)

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)
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 420.1
Logarithm of the Partition Coefficient (xlogp) -7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C6H15O15P3
IUPAC Name
[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
Canonical SMILES
C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChI
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
Cross-matching ID
PubChem CID
439455
ChEBI ID
CHEMBL18228
CAS Number
98102-63-7
DrugBank ID
DB01729
INTEDE ID
DR2091
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Inositol polyphosphate 4-phosphatase I (INPP4A)
Main DME 		DEBJ2NL INP4A_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.