Inositol-(1,3,4,5,6)-Pentakisphosphate
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Identification
- Generic Name
- Inositol-(1,3,4,5,6)-Pentakisphosphate
- DrugBank Accession Number
- DB03344
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 580.0554
Monoisotopic: 579.895040166 - Chemical Formula
- C6H17O21P5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytohesin-3 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
- Not Available
Interactions
- Drug Interactions
- 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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CTPQAXVNYGZUAJ-ADOSBGCESA-N
- InChI
- InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5+,6+/m0/s1
- IUPAC Name
- {[(1S,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
- SMILES
- [H][C@]1(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OP(O)(O)=O)[C@@]1([H])OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754035
- PubChem Substance
- 46505565
- ChemSpider
- 16744046
- ZINC
- ZINC000253803467
- PDBe Ligand
- I5P
- PDB Entries
- 1fhw
Clinical Trials
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 13.4 mg/mL ALOGPS logP -0.14 ALOGPS logP -4.4 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 0.19 Chemaxon Physiological Charge -10 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 354.03 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 90.14 m3·mol-1 Chemaxon Polarizability 38.16 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 - 0.5918 Blood Brain Barrier + 0.9414 Caco-2 permeable - 0.6991 P-glycoprotein substrate Non-substrate 0.7889 P-glycoprotein inhibitor I Non-inhibitor 0.8014 P-glycoprotein inhibitor II Non-inhibitor 0.9703 Renal organic cation transporter Non-inhibitor 0.9224 CYP450 2C9 substrate Non-substrate 0.823 CYP450 2D6 substrate Non-substrate 0.8507 CYP450 3A4 substrate Non-substrate 0.6466 CYP450 1A2 substrate Non-inhibitor 0.94 CYP450 2C9 inhibitor Non-inhibitor 0.92 CYP450 2D6 inhibitor Non-inhibitor 0.9294 CYP450 2C19 inhibitor Non-inhibitor 0.8948 CYP450 3A4 inhibitor Non-inhibitor 0.9813 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9738 Ames test Non AMES toxic 0.8837 Carcinogenicity Non-carcinogens 0.6979 Biodegradation Not ready biodegradable 0.8459 Rat acute toxicity 2.2264 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9125 hERG inhibition (predictor II) Non-inhibitor 0.9425
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.69356 predictedDeepCCS 1.0 (2019) [M+H]+ 167.41725 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.6797 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCytohesin-3
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52