(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
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Identification
- Generic 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
- DrugBank Accession Number
- DB03690
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 787.1214
Monoisotopic: 786.601280213 - Chemical Formula
- C44H85NO8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphatidylinositol transfer protein alpha isoform 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This 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.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerophospholipids
- Sub Class
- Glycerophosphocholines
- Direct Parent
- Phosphatidylcholines
- Alternative Parents
- Phosphocholines / Fatty acid esters / Dialkyl phosphates / Dicarboxylic acids and derivatives / Tetraalkylammonium salts / Carboxylic acid esters / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives show 3 more
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diacylglycero-3-phosphocholine / Dialkyl phosphate / Dicarboxylic acid or derivatives / Fatty acid ester show 15 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 1,2-diacyl-sn-glycero-3-phosphocholine(1+) (CHEBI:52360)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SNKAWJBJQDLSFF-NVKMUCNASA-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-/m1/s1
- IUPAC Name
- [(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
- SMILES
- CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1t27 / 2a1l / 2msc / 2msd / 2mse / 2obd / 3ddl / 4f2a / 4nab / 4uu1 … show 136 more
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 3.14e-05 mg/mL ALOGPS logP 5.67 ALOGPS logP 9.17 Chemaxon logS -7.4 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 108.36 Å2 Chemaxon Rotatable Bond Count 42 Chemaxon Refractivity 237.62 m3·mol-1 Chemaxon Polarizability 97.52 Å3 Chemaxon Number of Rings 0 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 - 0.9973 Blood Brain Barrier + 0.8196 Caco-2 permeable - 0.5618 P-glycoprotein substrate Substrate 0.6088 P-glycoprotein inhibitor I Non-inhibitor 0.7195 P-glycoprotein inhibitor II Non-inhibitor 0.8046 Renal organic cation transporter Non-inhibitor 0.8671 CYP450 2C9 substrate Non-substrate 0.8498 CYP450 2D6 substrate Non-substrate 0.8108 CYP450 3A4 substrate Substrate 0.5596 CYP450 1A2 substrate Non-inhibitor 0.8388 CYP450 2C9 inhibitor Non-inhibitor 0.832 CYP450 2D6 inhibitor Non-inhibitor 0.8948 CYP450 2C19 inhibitor Non-inhibitor 0.7545 CYP450 3A4 inhibitor Non-inhibitor 0.7849 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9665 Ames test Non AMES toxic 0.6782 Carcinogenicity Non-carcinogens 0.5402 Biodegradation Ready biodegradable 0.8558 Rat acute toxicity 2.8649 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6243 hERG inhibition (predictor II) Non-inhibitor 0.6645
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 300.0112 predictedDeepCCS 1.0 (2019) [M+H]+ 301.83606 predictedDeepCCS 1.0 (2019) [M+Na]+ 307.4419 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- Uniprot Name
- Phosphatidylinositol transfer protein alpha isoform
- Molecular Weight
- 31806.195 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