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
CHEBI:16595
CAS Number
85166-31-0
DrugBank ID
DB03401
TTD ID
D0MR1K
INTEDE ID
DR2057

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]
Endothelin-1 (EDN1) OTZCACEG EDN1_HUMAN Biotransformations [5]
Tumor necrosis factor ligand superfamily member 4 (TNFSF4) OTOCBX7P TNFL4_HUMAN Regulation of Drug Effects [6]
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 Role of oxidative stress in high-glucose- and diabetes-induced increased expression of Gq/11 proteins and associated signaling in vascular smooth muscle cells. Free Radic Biol Med. 2010 Nov 15;49(9):1395-405. doi: 10.1016/j.freeradbiomed.2010.07.023. Epub 2010 Aug 5.
6 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.