5'-S-[2-(decylamino)ethyl]-5'-thioadenosine
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Identification
- Generic Name
- 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine
- DrugBank Accession Number
- DB07413
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 466.641
Monoisotopic: 466.272609802 - Chemical Formula
- C22H38N6O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHydroxymycolate synthase MmaA4 Not Available Mycobacterium tuberculosis - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- 5'-deoxyribonucleosides
- Sub Class
- 5'-deoxy-5'-thionucleosides
- Direct Parent
- 5'-deoxy-5'-thionucleosides
- Alternative Parents
- Glycosylamines / 6-aminopurines / Pentoses / Aminopyrimidines and derivatives / Imidolactams / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / 1,2-diols / Secondary alcohols show 8 more
- Substituents
- 1,2-diol / 5'-deoxy-5'-thionucleoside / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkylthioether show 27 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
- CJIJFWHOTNCRDA-WGQQHEPDSA-N
- InChI
- InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-({[2-(decylamino)ethyl]sulfanyl}methyl)oxolane-3,4-diol
- SMILES
- [H][C@]1(CSCCNCCCCCCCCCC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12000133
- PubChem Substance
- 99443884
- ChemSpider
- 10172600
- ZINC
- ZINC000053683035
- PDBe Ligand
- B32
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 0.0385 mg/mL ALOGPS logP 2.44 ALOGPS logP 2.76 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.47 Chemaxon pKa (Strongest Basic) 10.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 131.34 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 128.44 m3·mol-1 Chemaxon Polarizability 54.6 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier - 0.5578 Caco-2 permeable - 0.7021 P-glycoprotein substrate Substrate 0.8074 P-glycoprotein inhibitor I Non-inhibitor 0.9006 P-glycoprotein inhibitor II Non-inhibitor 0.9856 Renal organic cation transporter Non-inhibitor 0.9081 CYP450 2C9 substrate Non-substrate 0.8697 CYP450 2D6 substrate Non-substrate 0.7749 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8589 CYP450 2C9 inhibitor Non-inhibitor 0.8665 CYP450 2D6 inhibitor Non-inhibitor 0.8693 CYP450 2C19 inhibitor Non-inhibitor 0.8513 CYP450 3A4 inhibitor Non-inhibitor 0.9009 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9175 Ames test Non AMES toxic 0.5554 Carcinogenicity Non-carcinogens 0.8294 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5847 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9187 hERG inhibition (predictor II) Non-inhibitor 0.7135
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0010900000-782acb56c18d5e2d589d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0400900000-f48dafbbc84da42d9824 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-2980500000-f42fd36532c15f40c9fb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00m0-0980300000-bbb08b6d0d21af4fee96 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0avl-8930000000-26c83d30e335b3c21adb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3910000000-fab4faed45cb7b0f8859 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.13586 predictedDeepCCS 1.0 (2019) [M+H]+ 208.39595 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.8932 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHydroxymycolate synthase MmaA4
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- S-adenosylmethionine-dependent methyltransferase activity
- Specific Function
- Involved in the biosynthesis of hydroxymycolate, a common precursor of oxygenated mycolic acids (methoxy-mycolate and keto-mycolate). Probably transfers a methyl group from the S-adenosylmethionine...
- Gene Name
- mmaA4
- Uniprot ID
- Q79FX8
- Uniprot Name
- Hydroxymycolate synthase MmaA4
- Molecular Weight
- 34670.13 Da
References
- 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 September 15, 2010 21:21 / Updated at June 12, 2020 16:52