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
• #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
  UNII: MU34XVK5NR
  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]

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.