S-(2-Oxo)Pentadecylcoa

Identification

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Name
S-(2-Oxo)Pentadecylcoa
Accession Number
DB02271  (EXPT02345)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 991.916
Monoisotopic: 991.329223883
Chemical Formula
C36H64N7O17P3S
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
(2S)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
SMILES
[H][C@@](O)(C(O)=NCCC(O)=NCCSCC(=O)CCCCCCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycylpeptide N-tetradecanoyltransferase 2Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
449362
PubChem Substance
46504583
ChemSpider
395913
HET
NHM
PDB Entries
1iid / 2nmt / 4qbj

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility3.08 mg/mLALOGPS
logP2.24ALOGPS
logP-0.94ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.96ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 Å2ChemAxon
Rotatable Bond Count33ChemAxon
Refractivity233.46 m3·mol-1ChemAxon
Polarizability99.19 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.914
Blood Brain Barrier-0.8553
Caco-2 permeable-0.6808
P-glycoprotein substrateSubstrate0.8736
P-glycoprotein inhibitor INon-inhibitor0.5565
P-glycoprotein inhibitor IINon-inhibitor0.9787
Renal organic cation transporterNon-inhibitor0.9671
CYP450 2C9 substrateNon-substrate0.8353
CYP450 2D6 substrateNon-substrate0.7939
CYP450 3A4 substrateSubstrate0.6063
CYP450 1A2 substrateNon-inhibitor0.7966
CYP450 2C9 inhibitorNon-inhibitor0.7927
CYP450 2D6 inhibitorNon-inhibitor0.8035
CYP450 2C19 inhibitorNon-inhibitor0.7747
CYP450 3A4 inhibitorNon-inhibitor0.742
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.942
Ames testNon AMES toxic0.6428
CarcinogenicityNon-carcinogens0.7954
BiodegradationNot ready biodegradable0.9951
Rat acute toxicity2.6744 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9364
hERG inhibition (predictor II)Non-inhibitor0.5266
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Coenzyme a or derivatives / Purine ribonucleoside 3',5'-bisphosphate / Purine ribonucleoside bisphosphate / Purine ribonucleoside diphosphate / Pentose phosphate / Pentose-5-phosphate / Ribonucleoside 3'-phosphate / Beta amino acid or derivatives / Glycosyl compound / N-glycosyl compound
show 47 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2019 01:09