NAV

S-(2-oxo)pentadecylcoa

Identification

Generic Name
S-(2-oxo)pentadecylcoa
DrugBank Accession Number
DB02271
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 991.916
Monoisotopic: 991.329223883
Chemical Formula
C36H64N7O17P3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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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
PubChem Compound
449362
PubChem Substance
46504583
ChemSpider
395913
ZINC
ZINC000169357136
PDBe Ligand
NHM
PDB Entries
1iid / 2nmt / 4qbj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility2.05 mg/mLALOGPS
logP1.88ALOGPS
logP-0.43Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)0.83Chemaxon
pKa (Strongest Basic)4.89Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count17Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area363.63 Å2Chemaxon
Rotatable Bond Count33Chemaxon
Refractivity232.41 m3·mol-1Chemaxon
Polarizability99.12 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/MSsplash10-006x-3000000109-fa55ccda56e5dec68685
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-0000000904-99d0bf42e3b679fb954a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xr-6021100928-ba5d7a86836c5047c48e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1000101902-879de5d209432d36f34e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0001900000-ce5012f74c23cdd09213
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01vx-0300202938-e2eec0e3b7aa0f2711c6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-230.9871
predicted
DeepCCS 1.0 (2019)
[M+H]+232.81197
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.33794
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glycylpeptide N-tetradecanoyltransferase 2
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14