Inositol-(1,3,4,5,6)-Pentakisphosphate

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
TargetActionsOrganism
UCytohesin-3Not AvailableHumans
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
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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
PubChem Compound
17754035
PubChem Substance
46505565
ChemSpider
16744046
ZINC
ZINC000253803467
PDBe Ligand
I5P
PDB Entries
1fhw

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility13.4 mg/mLALOGPS
logP-0.14ALOGPS
logP-4.4Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.19Chemaxon
Physiological Charge-10Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area354.03 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity90.14 m3·mol-1Chemaxon
Polarizability38.16 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5918
Blood Brain Barrier+0.9414
Caco-2 permeable-0.6991
P-glycoprotein substrateNon-substrate0.7889
P-glycoprotein inhibitor INon-inhibitor0.8014
P-glycoprotein inhibitor IINon-inhibitor0.9703
Renal organic cation transporterNon-inhibitor0.9224
CYP450 2C9 substrateNon-substrate0.823
CYP450 2D6 substrateNon-substrate0.8507
CYP450 3A4 substrateNon-substrate0.6466
CYP450 1A2 substrateNon-inhibitor0.94
CYP450 2C9 inhibitorNon-inhibitor0.92
CYP450 2D6 inhibitorNon-inhibitor0.9294
CYP450 2C19 inhibitorNon-inhibitor0.8948
CYP450 3A4 inhibitorNon-inhibitor0.9813
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9738
Ames testNon AMES toxic0.8837
CarcinogenicityNon-carcinogens0.6979
BiodegradationNot ready biodegradable0.8459
Rat acute toxicity2.2264 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9125
hERG inhibition (predictor II)Non-inhibitor0.9425
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000t-9022820000-3089079c572cd1395933
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000090000-59547bee1d6856dcdfa9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000090000-17e71d57c54e40b59346
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000090000-f45160858e28326498b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000180000-3227e5f8d335c5790248
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-1305910000-290c7f26de60b8240640
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9000200000-43e05d7331700468c6c1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.69356
predicted
DeepCCS 1.0 (2019)
[M+H]+167.41725
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.6797
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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