Details of the Drug

General Information of Drug (ID: DMIFD35)

Drug Name
Inositol 1,3,4,5-Tetrakisphosphate
Synonyms
inositol 1,3,4,5-tetrakisphosphate; Inositol-1,3,4,5-tetraphosphate; Ins-1,3,4,5-P4; 1D-myo-inositol 1,3,4,5-tetrakisphosphate; Inositol-1,3,4,5-tetrakisphosphate; inositol-(1,3,4,5)-tetrakisphosphate; Inositol 1,3,4,5-tetraphosphate; myo-Inositol-1,3,4,5-tetrakisphosphate; CHEMBL23552; D-myo-inositol 1,3,4,5-tetrakisphosphate; CHEBI:16783; myo-Inositol, 1,3,4,5-tetrakis(dihydrogen phosphate); 1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate); Ins(1,3,4,5)P4; 1bwn; 4IP; 102850-29-3; myo-Inositol 1,3,4,5-tetraphosphate
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): 4 Molecular Weight (mw) 500.08
Logarithm of the Partition Coefficient (xlogp) -8.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C6H16O18P4
IUPAC Name
[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
Canonical SMILES
[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1
InChIKey
CIPFCGZLFXVXBG-FTSGZOCFSA-N
Cross-matching ID
PubChem CID
107758
ChEBI ID
CHEBI:16783
CAS Number
102850-29-3
UNII
XK67P86535
DrugBank ID
DB01863
TTD ID
D0MH9X
INTEDE ID
DR2090

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
RAC-alpha serine/threonine-protein kinase (AKT1) TTWTSCV AKT1_HUMAN Inhibitor [2]
Tyrosine-protein kinase BTK (ATK) TTGM6VW BTK_HUMAN Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Inositol tetrakisphosphate 3-phosphatase (MIPP)
Main DME 		DE5Q1SP MINP1_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
RAC-alpha serine/threonine-protein kinase (AKT1) DTT AKT1 2.63E-29 0.65 1.45
Inositol tetrakisphosphate 3-phosphatase (MIPP) DME MINPP1 1.15E-43 -1.82E+00 -1.90E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5202).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 The human and rat forms of multiple inositol polyphosphate phosphatase: functional homology with a histidine acid phosphatase up-regulated during endochondral ossification. FEBS Lett. 1999 Jan 8;442(1):99-104.