Identification
- Generic Name
- Myristoyl-Coa
- DrugBank Accession Number
- DB02180
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Myristoyl-Coa (DB02180)
- Weight
- Average: 977.89
Monoisotopic: 977.313573819 - Chemical Formula
- C35H62N7O17P3S
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycylpeptide N-tetradecanoyltransferase Not Available Yeast 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. 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acyl thioesters
- Direct Parent
- Long-chain fatty acyl CoAs
- Alternative Parents
- 2,3,4-saturated fatty acyl CoAs / Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates show 19 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Beta amino acid or derivatives show 46 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- long-chain fatty acyl-CoA, 11,12-saturated fatty acyl-CoA (CHEBI:15532)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 3130-72-1
- InChI Key
- DUAFKXOFBZQTQE-QSGBVPJFSA-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-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-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)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
References
- General References
- Not Available
- External Links
- PDB Entries
- 1iic / 1iyk / 2cb8 / 2p6e / 2p6f / 2p6g / 2wsa / 3b96 / 3h5z / 3iu2 … show 97 more
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 2.21 mg/mL ALOGPS logP 1.84 ALOGPS logP -0.47 Chemaxon logS -2.6 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 32 Chemaxon Refractivity 227.45 m3·mol-1 Chemaxon Polarizability 97.97 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 + 0.8417 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 inhibitor Non-inhibitor 0.756 CYP450 2D6 inhibitor Non-inhibitor 0.8244 CYP450 2C19 inhibitor Non-inhibitor 0.734 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.18578 predictedDeepCCS 1.0 (2019) [M+H]+ 231.83891 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.53651 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Unknown
- General Function
- Glycylpeptide n-tetradecanoyltransferase activity
- Specific Function
- Adds a myristoyl group to the N-terminal glycine residue of certain cellular proteins. Substrate specificity requires an N-terminal glycine in the nascent polypeptide substrates. Ser is present at ...
- Gene Name
- NMT1
- Uniprot ID
- P30418
- Uniprot Name
- Glycylpeptide N-tetradecanoyltransferase
- Molecular Weight
- 51876.7 Da
References
- 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 June 12, 2020 16:52