Identification
- Generic Name
- Inositol 1,3,4,5-Tetrakisphosphate
- DrugBank Accession Number
- DB01863
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Inositol 1,3,4,5-Tetrakisphosphate (DB01863)
- Weight
- Average: 500.0755
Monoisotopic: 499.928709756 - Chemical Formula
- C6H16O18P4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInositol-trisphosphate 3-kinase A Not Available Humans UCytohesin-2 Not Available Humans UCytohesin-3 Not Available Humans U3-phosphoinositide-dependent protein kinase 1 Not Available Humans URAC-alpha serine/threonine-protein kinase Not Available Humans UPleckstrin homology domain-containing family A member 4 Not Available Humans UTyrosine-protein kinase BTK inhibitorHumans UDual adapter for phosphotyrosine and 3-phosphotyrosine and 3-phosphoinositide Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Inositol phosphates
- Alternative Parents
- Monoalkyl phosphates / Cyclohexanols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Alkyl phosphate / Cyclohexanol / Hydrocarbon derivative / Inositol phosphate / Monoalkyl phosphate / Organic oxide / Organic phosphoric acid derivative / Phosphoric acid ester / Secondary alcohol
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- myo-inositol tetrakisphosphate (CHEBI:16783)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XK67P86535
- CAS number
- Not Available
- InChI Key
- CIPFCGZLFXVXBG-CNWJWELYSA-N
- 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
- IUPAC Name
- {[(1S,2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
- SMILES
- O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C01272
- PubChem Compound
- 107758
- PubChem Substance
- 46508691
- ChemSpider
- 17216047
- BindingDB
- 50075651
- ChEBI
- 16783
- ChEMBL
- CHEMBL23552
- ZINC
- ZINC000012494830
- PDBe Ligand
- 4IP
- PDB Entries
- 1b55 / 1bwn / 1fao / 1fgy / 1fhx / 1h10 / 1u27 / 1unq / 1upr / 1w1d … show 18 more
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 11.5 mg/mL ALOGPS logP -0.45 ALOGPS logP -4.3 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 0.33 Chemaxon Physiological Charge -8 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 307.5 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 79.27 m3·mol-1 Chemaxon Polarizability 34.19 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7569 Blood Brain Barrier + 0.9119 Caco-2 permeable - 0.7013 P-glycoprotein substrate Non-substrate 0.7797 P-glycoprotein inhibitor I Non-inhibitor 0.8213 P-glycoprotein inhibitor II Non-inhibitor 0.9724 Renal organic cation transporter Non-inhibitor 0.9286 CYP450 2C9 substrate Non-substrate 0.805 CYP450 2D6 substrate Non-substrate 0.8489 CYP450 3A4 substrate Non-substrate 0.6419 CYP450 1A2 substrate Non-inhibitor 0.9332 CYP450 2C9 inhibitor Non-inhibitor 0.9096 CYP450 2D6 inhibitor Non-inhibitor 0.9227 CYP450 2C19 inhibitor Non-inhibitor 0.8964 CYP450 3A4 inhibitor Non-inhibitor 0.9668 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.965 Ames test Non AMES toxic 0.8798 Carcinogenicity Non-carcinogens 0.7242 Biodegradation Not ready biodegradable 0.79 Rat acute toxicity 2.1645 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9148 hERG inhibition (predictor II) Non-inhibitor 0.9333
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.13036 predictedDeepCCS 1.0 (2019) [M+H]+ 173.02577 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.83855 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Inositol-1,4,5-trisphosphate 3-kinase activity
- Specific Function
- Not Available
- Gene Name
- ITPKA
- Uniprot ID
- P23677
- Uniprot Name
- Inositol-trisphosphate 3-kinase A
- Molecular Weight
- 51008.32 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lipid binding
- Specific Function
- Acts as a guanine-nucleotide exchange factor (GEF). Promotes guanine-nucleotide exchange on ARF1, ARF3 and ARF6. Promotes the activation of ARF factors through replacement of GDP with GTP. The cell...
- Gene Name
- CYTH2
- Uniprot ID
- Q99418
- Uniprot Name
- Cytohesin-2
- Molecular Weight
- 46545.725 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphatidylinositol-3,4,5-trisphosphate binding
- Specific Function
- Promotes guanine-nucleotide exchange on ARF1 and ARF6. Promotes the activation of ARF factors through replacement of GDP with GTP.
- Gene Name
- CYTH3
- Uniprot ID
- O43739
- Uniprot Name
- Cytohesin-3
- Molecular Weight
- 46348.235 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as a master kinase, phosphorylating and activating a subgroup of the AGC family of protein kinases. Its targets include: protein kinase B (PKB/AKT1, PKB/AKT2, PKB...
- Gene Name
- PDPK1
- Uniprot ID
- O15530
- Uniprot Name
- 3-phosphoinositide-dependent protein kinase 1
- Molecular Weight
- 63151.305 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine/tyrosine kinase activity
- Specific Function
- AKT1 is one of 3 closely related serine/threonine-protein kinases (AKT1, AKT2 and AKT3) called the AKT kinase, and which regulate many processes including metabolism, proliferation, cell survival, ...
- Gene Name
- AKT1
- Uniprot ID
- P31749
- Uniprot Name
- RAC-alpha serine/threonine-protein kinase
- Molecular Weight
- 55686.035 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- 1-phosphatidylinositol binding
- Specific Function
- Binds specifically to phosphatidylinositol 3-phosphate (PtdIns3P), but not to other phosphoinositides.
- Gene Name
- PLEKHA4
- Uniprot ID
- Q9H4M7
- Uniprot Name
- Pleckstrin homology domain-containing family A member 4
- Molecular Weight
- 85400.07 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Non-receptor tyrosine kinase indispensable for B lymphocyte development, differentiation and signaling. Binding of antigen to the B-cell antigen receptor (BCR) triggers signaling that ultimately le...
- Gene Name
- BTK
- Uniprot ID
- Q06187
- Uniprot Name
- Tyrosine-protein kinase BTK
- Molecular Weight
- 76280.71 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Kaliamurthi S, Selvaraj G, Selvaraj C, Singh SK, Wei DQ, Peslherbe GH: Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19. Int J Mol Sci. 2021 Jun 30;22(13). pii: ijms22137071. doi: 10.3390/ijms22137071. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipid binding
- Specific Function
- May act as a B-cell-associated adapter that regulates B-cell antigen receptor (BCR)-signaling downstream of PI3K.
- Gene Name
- DAPP1
- Uniprot ID
- Q9UN19
- Uniprot Name
- Dual adapter for phosphotyrosine and 3-phosphotyrosine and 3-phosphoinositide
- Molecular Weight
- 32193.305 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52