1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine
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Identification
- Generic Name
- 1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine
- DrugBank Accession Number
- DB02225
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 457.585
Monoisotopic: 457.172165781 - Chemical Formula
- C18H36NO6PS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase C Not Available Bacillus cereus - 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 glycero-3-dithiophosphocholines. These are glycerolipids in which the glycerol moiety is esterified at two positions with a fatty acyl chain, and linked a third position (O3) with a dithiophosphocholine.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycero-3-dithiophosphocholines
- Sub Class
- Not Available
- Direct Parent
- Glycero-3-dithiophosphocholines
- Alternative Parents
- Phosphorodithioic acid O,O-diesters / Fatty acid esters / Thiophosphoric acid esters / Dicarboxylic acids and derivatives / Tetraalkylammonium salts / Carboxylic acid esters / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives show 2 more
- Substituents
- Aliphatic acyclic compound / Amine / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diacylglycero-3-dithiophosphocholine / Dicarboxylic acid or derivatives / Fatty acid ester / Fatty acyl / Glycero-3-dithiophosphocholine show 13 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WEXRBKRFCBLWEL-MRXNPFEDSA-N
- InChI
- InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1
- IUPAC Name
- [(9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6lambda5-phosphadecan-2-ium-6-yl]sulfanide
- SMILES
- CCCCC(=O)OC[C@H](CO[P@@]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1p6e
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 0.000175 mg/mL ALOGPS logP 0.58 ALOGPS logP -0.031 Chemaxon logS -6.5 ALOGPS pKa (Strongest Acidic) 1.35 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 71.06 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 130.62 m3·mol-1 Chemaxon Polarizability 48.94 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.931 Blood Brain Barrier + 0.8431 Caco-2 permeable - 0.544 P-glycoprotein substrate Non-substrate 0.5214 P-glycoprotein inhibitor I Non-inhibitor 0.625 P-glycoprotein inhibitor II Non-inhibitor 0.9563 Renal organic cation transporter Non-inhibitor 0.8669 CYP450 2C9 substrate Non-substrate 0.8329 CYP450 2D6 substrate Non-substrate 0.8074 CYP450 3A4 substrate Substrate 0.5086 CYP450 1A2 substrate Non-inhibitor 0.8203 CYP450 2C9 inhibitor Non-inhibitor 0.7967 CYP450 2D6 inhibitor Non-inhibitor 0.8892 CYP450 2C19 inhibitor Non-inhibitor 0.7395 CYP450 3A4 inhibitor Non-inhibitor 0.6163 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9104 Ames test Non AMES toxic 0.7158 Carcinogenicity Carcinogens 0.5825 Biodegradation Ready biodegradable 0.9038 Rat acute toxicity 3.1696 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7659 hERG inhibition (predictor II) Non-inhibitor 0.6819
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a70-9143100000-83e36ba41b172543fe4a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.28186 predictedDeepCCS 1.0 (2019) [M+H]+ 191.67741 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.58995 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhospholipase C
- Kind
- Protein
- Organism
- Bacillus cereus
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Required, with sphingomyelinase, to effect target cell lysis (hemolysis).
- Gene Name
- plc
- Uniprot ID
- P09598
- Uniprot Name
- Phospholipase C
- Molecular Weight
- 32383.1 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52