Identification
- Generic Name
- S-(2-oxo)pentadecylcoa
- DrugBank Accession Number
- DB02271
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-(2-oxo)pentadecylcoa (DB02271)
- Weight
- Average: 991.916
Monoisotopic: 991.329223883 - Chemical Formula
- C36H64N7O17P3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycylpeptide N-tetradecanoyltransferase 2 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.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 s-alkyl-coas. These are alkyl sulfides consisting of coenzyme A that carries an S-alkyl substituent.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- S-alkyl-CoAs
- Sub Class
- Not Available
- Direct Parent
- S-alkyl-CoAs
- Alternative Parents
- Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Organic pyrophosphates / Monosaccharide phosphates / Aminopyrimidines and derivatives show 17 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Beta amino acid or derivatives show 47 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JKWHUJMJVNMKEF-SXKLBCNJSA-N
- InChI
- InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31-,35-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@H](O)C(=O)N([H])CCC(=O)N([H])CCSCC(=O)CCCCCCCCCCCCC)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449362
- PubChem Substance
- 46504583
- ChemSpider
- 395913
- ZINC
- ZINC000169357136
- PDBe Ligand
- NHM
- PDB Entries
- 1iid / 2nmt / 4qbj
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 2.05 mg/mL ALOGPS logP 1.88 ALOGPS logP -0.43 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 363.63 Å2 Chemaxon Rotatable Bond Count 33 Chemaxon Refractivity 232.41 m3·mol-1 Chemaxon Polarizability 99.12 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.914 Blood Brain Barrier - 0.8553 Caco-2 permeable - 0.6808 P-glycoprotein substrate Substrate 0.8736 P-glycoprotein inhibitor I Non-inhibitor 0.5565 P-glycoprotein inhibitor II Non-inhibitor 0.9787 Renal organic cation transporter Non-inhibitor 0.9671 CYP450 2C9 substrate Non-substrate 0.8353 CYP450 2D6 substrate Non-substrate 0.7939 CYP450 3A4 substrate Substrate 0.6063 CYP450 1A2 substrate Non-inhibitor 0.7966 CYP450 2C9 inhibitor Non-inhibitor 0.7927 CYP450 2D6 inhibitor Non-inhibitor 0.8035 CYP450 2C19 inhibitor Non-inhibitor 0.7747 CYP450 3A4 inhibitor Non-inhibitor 0.742 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.942 Ames test Non AMES toxic 0.6428 Carcinogenicity Non-carcinogens 0.7954 Biodegradation Not ready biodegradable 0.9951 Rat acute toxicity 2.6744 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9364 hERG inhibition (predictor II) Non-inhibitor 0.5266
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glycylpeptide n-tetradecanoyltransferase activity
- Specific Function
- Adds a myristoyl group to the N-terminal glycine residue of certain cellular and viral proteins.
- Gene Name
- NMT2
- Uniprot ID
- O60551
- Uniprot Name
- Glycylpeptide N-tetradecanoyltransferase 2
- Molecular Weight
- 56979.755 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 July 02, 2020 13:14