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]
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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
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]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Inositol tetrakisphosphate 3-phosphatase (MIPP)_{Main DME}	DE5Q1SP	MINP1_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.