Details of the Drug

General Information of Drug (ID: DMNUKIX)

Drug Name
D-myo-inositol 1,4,5-trisphosphate
Synonyms
d-Myo-inositol-1,4,5-triphosphate; inositol 1,4,5-trisphosphate; 1,4,5-Insp3; InsP3; d-myo-inositol-1,4,5-triphosphate; 1D-myo-Inositol 1,4,5-trisphosphate; D-myo-Inositol 1,4,5-trisphosphate; IP3; Ins(1,4,5)P3; 85166-31-0; CHEMBL279107; CHEBI:16595; Triphosphoinositol; I3P; 1D-myo-inositol 1,4,5-tris(dihydrogen phosphate); D-myo-Inositol, 1,4,5-tris(dihydrogen phosphate); {[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid; D-myo-Inositol 1,4,5-triphosphate; 1btn; 1mai; Inositol trisphosphate; 1n4k; 1h0a; D-Myo-Inositol-1,4,5-Triphosphate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
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
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
Canonical SMILES
[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=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-XJTPDSDZSA-N
Cross-matching ID
PubChem CID
439456
ChEBI ID
CHEMBL279107
CAS Number
85166-31-0
UNII
MU34XVK5NR
DrugBank ID
DB03401
TTD ID
D0MR1K
INTEDE ID
DR2057
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Inositol 1,4,5-trisphosphate receptor (ITPR) TTC9IZL ITPR1_HUMAN ; ITPR2_HUMAN ; ITPR3_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Inositol polyphosphate multikinase (IPMK)
Main DME 		DESA9EX IPMK_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5-hydroxytryptamine receptor 2B (HTR2B) OTM1AD9J 5HT2B_HUMAN Regulation of Drug Effects [3]
Alpha-1A adrenergic receptor (ADRA1A) OTUIWCL5 ADA1A_HUMAN Regulation of Drug Effects [4]
Alpha-1B adrenergic receptor (ADRA1B) OTSAYAFD ADA1B_HUMAN Regulation of Drug Effects [4]
Alpha-1D adrenergic receptor (ADRA1D) OTW2CD1O ADA1D_HUMAN Regulation of Drug Effects [4]
Tumor necrosis factor ligand superfamily member 4 (TNFSF4) OTOCBX7P TNFL4_HUMAN Regulation of Drug Effects [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2 The human homologue of yeast ArgRIII protein is an inositol phosphate multikinase with predominantly nuclear localization. Biochem J. 2002 Sep 1;366(Pt 2):549-56.
3 The natural mutation encoding a C terminus-truncated 5-hydroxytryptamine 2B receptor is a gain of proliferative functions. Mol Pharmacol. 2005 Apr;67(4):983-91. doi: 10.1124/mol.104.008268. Epub 2004 Dec 29.
4 Effects of quinidine and verapamil on human cardiovascular alpha1-adrenoceptors. Circulation. 1998 Apr 7;97(13):1227-30. doi: 10.1161/01.cir.97.13.1227.
5 OX40-OX40 ligand interaction may activate phospholipase C signal transduction pathway in human umbilical vein endothelial cells. Chem Biol Interact. 2009 Aug 14;180(3):460-4. doi: 10.1016/j.cbi.2009.04.009. Epub 2009 May 3.