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Identification
NameInositol 1,3,4,5-Tetrakisphosphate
Accession NumberDB01863  (DB03265, EXPT01943)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 500.0755
Monoisotopic: 499.928709756
Chemical FormulaC6H16O18P4
InChI KeyInChIKey=CIPFCGZLFXVXBG-ZIQZFLOESA-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+/m1/s1
IUPAC Name
{[(1S,2S,3R,4R,5R,6R)-2,6-dihydroxy-3,4,5-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassCyclic Alcohols and Derivatives
Direct parentInositol Phosphates
Alternative parentsCyclohexanols; Organophosphate Esters; Organic Phosphoric Acids; Polyamines
Substituentscyclohexanol; phosphoric acid ester; organic phosphate; secondary alcohol; polyamine
Classification descriptionThis compound belongs to the inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.9096
CYP450 2D6 substrate Non-inhibitor 0.9227
CYP450 2C19 substrate Non-inhibitor 0.8964
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.15e+01 g/lALOGPS
logP-0.45ALOGPS
logP-4.3ChemAxon
logS-1.6ALOGPS
pKa (strongest acidic)0.33ChemAxon
physiological charge-8ChemAxon
hydrogen acceptor count14ChemAxon
hydrogen donor count10ChemAxon
polar surface area307.5ChemAxon
rotatable bond count8ChemAxon
refractivity79.27ChemAxon
polarizability33.89ChemAxon
number of rings1ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01272
PubChem Compound13830686
PubChem Substance46508691
ChemSpider465
ChEBI16783
ChEMBL
HETITS
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. RAC-alpha serine/threonine-protein kinase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
RAC-alpha serine/threonine-protein kinase P31749 Details

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. Pubmed
  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. Pubmed

2. Pleckstrin homology domain-containing family A member 4

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pleckstrin homology domain-containing family A member 4 Q9H4M7 Details

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. Pubmed
  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. Pubmed

3. Tyrosine-protein kinase BTK

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tyrosine-protein kinase BTK Q06187 Details

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. Pubmed
  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. Pubmed

4. Dual adapter for phosphotyrosine and 3-phosphotyrosine and 3-phosphoinositide

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dual adapter for phosphotyrosine and 3-phosphotyrosine and 3-phosphoinositide Q9UN19 Details

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. Pubmed
  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. Pubmed

5. Inositol-trisphosphate 3-kinase A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Inositol-trisphosphate 3-kinase A P23677 Details

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. Pubmed
  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. Pubmed

6. Cytohesin-2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytohesin-2 Q99418 Details

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. Pubmed
  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. Pubmed
  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. Pubmed

7. Cytohesin-3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytohesin-3 O43739 Details

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. Pubmed
  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. Pubmed
  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. Pubmed

8. 3-phosphoinositide-dependent protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
3-phosphoinositide-dependent protein kinase 1 O15530 Details

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. Pubmed
  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. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16