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Identification
NameMyristoyl-Coa
Accession NumberDB02180  (EXPT02264)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number3130-72-1
WeightAverage: 977.89
Monoisotopic: 977.313573819
Chemical FormulaC35H62N7O17P3S
InChI KeyDUAFKXOFBZQTQE-IXZVNPRYSA-N
InChI
InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28+,29-,30+,34+/m0/s1
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
SMILES
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentAcyl CoAs
Alternative parentsPurine Ribonucleoside Diphosphates; Pentose Phosphates; Glycoamino Acids and Derivatives; Beta Amino Acids and Derivatives; Monosaccharide Phosphates; Organic Pyrophosphates; Purines and Purine Derivatives; Aminopyrimidines and Derivatives; Primary Aromatic Amines; N-substituted Imidazoles; Organic Phosphoric Acids; Organophosphate Esters; Thioesters; Oxolanes; Tetrahydrofurans; Thiocarboxylic Acid Esters; Secondary Carboxylic Acid Amides; Secondary Alcohols; Ethers; Carboxylic Acids; Enolates; Polyamines; Aldehydes
Substituentspurine ribonucleoside diphosphate; pentose-5-phosphate; glyco amino acid; pentose phosphate; beta amino acid or derivative; pentose monosaccharide; monosaccharide phosphate; organic pyrophosphate; purine; imidazopyrimidine; aminopyrimidine; monosaccharide; primary aromatic amine; pyrimidine; phosphoric acid ester; organic phosphate; n-substituted imidazole; carboxylic-thioester; oxolane; imidazole; azole; tetrahydrofuran; secondary alcohol; carboxamide group; secondary carboxylic acid amide; thiocarboxylic acid ester; polyamine; thiocarboxylic acid derivative; carboxylic acid derivative; carboxylic acid; enolate; ether; primary amine; amine; alcohol; organonitrogen compound; aldehyde
Classification descriptionThis compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8417
Blood Brain Barrier - 0.8345
Caco-2 permeable - 0.6872
P-glycoprotein substrate Substrate 0.8244
P-glycoprotein inhibitor I Non-inhibitor 0.6291
P-glycoprotein inhibitor II Non-inhibitor 0.9712
Renal organic cation transporter Non-inhibitor 0.9671
CYP450 2C9 substrate Non-substrate 0.7881
CYP450 2D6 substrate Non-substrate 0.799
CYP450 3A4 substrate Substrate 0.5802
CYP450 1A2 substrate Non-inhibitor 0.7998
CYP450 2C9 substrate Non-inhibitor 0.756
CYP450 2D6 substrate Non-inhibitor 0.8244
CYP450 2C19 substrate Non-inhibitor 0.734
CYP450 3A4 substrate Non-inhibitor 0.6679
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9108
Ames test Non AMES toxic 0.6223
Carcinogenicity Non-carcinogens 0.7947
Biodegradation Not ready biodegradable 0.9932
Rat acute toxicity 2.7032 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9749
hERG inhibition (predictor II) Non-inhibitor 0.5476
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.21e+00 g/lALOGPS
logP1.84ALOGPS
logP-1.4ChemAxon
logS-2.6ALOGPS
pKa (strongest acidic)0.83ChemAxon
pKa (strongest basic)4.95ChemAxon
physiological charge-4ChemAxon
hydrogen acceptor count17ChemAxon
hydrogen donor count9ChemAxon
polar surface area363.63ChemAxon
rotatable bond count32ChemAxon
refractivity227.45ChemAxon
polarizability96.74ChemAxon
number of rings3ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC02593
PubChem Compound46936319
PubChem Substance46507714
ChemSpider1094
ChEBI15532
ChEMBL
HETMYA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glycylpeptide N-tetradecanoyltransferase

Kind: protein

Organism: Yeast

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycylpeptide N-tetradecanoyltransferase P30418 Details

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
  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

2. Glycylpeptide N-tetradecanoyltransferase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycylpeptide N-tetradecanoyltransferase 2 O60551 Details

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
  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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17