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Identification
Name(Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide
Accession NumberDB03690  (EXPT02526)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 787.1214
Monoisotopic: 786.601280213
Chemical FormulaC44H85NO8P
InChI KeySNKAWJBJQDLSFF-OOMOHMHFSA-O
InChI
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+/t42-/m0/s1
IUPAC Name
[(2S)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
SMILES
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Phosphatidylinositol transfer protein alpha isoformProteinunknownNot AvailableHumanQ00169 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9973
Blood Brain Barrier+0.8196
Caco-2 permeable-0.5618
P-glycoprotein substrateSubstrate0.6088
P-glycoprotein inhibitor INon-inhibitor0.7195
P-glycoprotein inhibitor IINon-inhibitor0.8046
Renal organic cation transporterNon-inhibitor0.8671
CYP450 2C9 substrateNon-substrate0.8498
CYP450 2D6 substrateNon-substrate0.8108
CYP450 3A4 substrateSubstrate0.5596
CYP450 1A2 substrateNon-inhibitor0.8388
CYP450 2C9 inhibitorNon-inhibitor0.832
CYP450 2D6 inhibitorNon-inhibitor0.8948
CYP450 2C19 inhibitorNon-inhibitor0.7545
CYP450 3A4 inhibitorNon-inhibitor0.7849
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9665
Ames testNon AMES toxic0.6782
CarcinogenicityNon-carcinogens0.5402
BiodegradationReady biodegradable0.8558
Rat acute toxicity2.8649 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6243
hERG inhibition (predictor II)Non-inhibitor0.6645
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.14e-05 mg/mLALOGPS
logP5.67ALOGPS
logP9.17ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 Å2ChemAxon
Rotatable Bond Count42ChemAxon
Refractivity237.62 m3·mol-1ChemAxon
Polarizability97.54 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Dialkyl phosphate
  • Fatty acid ester
  • Choline
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Dicarboxylic acid or derivatives
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Phosphatidylinositol transporter activity
Specific Function:
Catalyzes the transfer of PtdIns and phosphatidylcholine between membranes.
Gene Name:
PITPNA
Uniprot ID:
Q00169
Molecular Weight:
31806.195 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. [PubMed:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23