N-[Isoleucinyl]-N'-[adenosyl]-diaminosufone
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Identification
- Generic Name
- N-[Isoleucinyl]-N'-[adenosyl]-diaminosufone
- DrugBank Accession Number
- DB01755
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 458.493
Monoisotopic: 458.169601294 - Chemical Formula
- C16H26N8O6S
- Synonyms
- 5'-Deoxy-5'-[(L-isoleucylsulfamoyl)amino]adenosine
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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIsoleucine--tRNA ligase Not Available Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) - 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'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- 5'-deoxyribonucleosides
- Sub Class
- Not Available
- Direct Parent
- 5'-deoxyribonucleosides
- Alternative Parents
- Isoleucine and derivatives / Glycosylamines / 6-aminopurines / Pentoses / Aminopyrimidines and derivatives / Imidolactams / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / Organic sulfuric acids and derivatives show 9 more
- Substituents
- 1,2-diol / 5'-deoxyribonucleoside / 6-aminopurine / Alcohol / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle show 29 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
- XVTRBLLRODNOJV-VBJYJYTRSA-N
- InChI
- InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
- IUPAC Name
- (2S,3S)-2-amino-N-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide
- SMILES
- [H]N([H])[C@@H]([C@@H](C)CC)C(=O)N([H])S(=O)(=O)N([H])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446595
- PubChem Substance
- 46508937
- ChemSpider
- 393913
- ZINC
- ZINC000031976783
- PDBe Ligand
- ILA
- PDB Entries
- 1jzq / 4cqn / 8c8v / 8c8w / 8c9d / 8c9e / 8c9f
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 logP -3.3 Chemaxon pKa (Strongest Acidic) 3.57 Chemaxon pKa (Strongest Basic) 7.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 220.6 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 107.69 m3·mol-1 Chemaxon Polarizability 46.01 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 + 0.9948 Blood Brain Barrier - 0.5839 Caco-2 permeable - 0.6549 P-glycoprotein substrate Non-substrate 0.5179 P-glycoprotein inhibitor I Non-inhibitor 0.8468 P-glycoprotein inhibitor II Non-inhibitor 0.9858 Renal organic cation transporter Non-inhibitor 0.9778 CYP450 2C9 substrate Non-substrate 0.8 CYP450 2D6 substrate Non-substrate 0.8102 CYP450 3A4 substrate Non-substrate 0.5579 CYP450 1A2 substrate Non-inhibitor 0.8186 CYP450 2C9 inhibitor Non-inhibitor 0.7868 CYP450 2D6 inhibitor Non-inhibitor 0.8577 CYP450 2C19 inhibitor Non-inhibitor 0.7904 CYP450 3A4 inhibitor Non-inhibitor 0.8616 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9596 Ames test Non AMES toxic 0.6287 Carcinogenicity Non-carcinogens 0.6554 Biodegradation Not ready biodegradable 0.9915 Rat acute toxicity 2.5584 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.986 hERG inhibition (predictor II) Non-inhibitor 0.7431
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0006900000-4c85189e133b4c3539ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0003900000-c1f8f64a0621ec6be760 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kui-7692300000-2ca1452ca8d7260bb290 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-9406200000-454e2c4c9beaf6f96186 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0670-8910000000-9d28135646d1e1663335 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-5901000000-1e6b6c9c833e9bf2465a 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]- 187.2469 predictedDeepCCS 1.0 (2019) [M+H]+ 189.0718 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.76059 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIsoleucine--tRNA ligase
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the attachment of isoleucine to tRNA(Ile). As IleRS can inadvertently accommodate and process structurally similar amino acids such as valine, to avoid such errors it has two additional d...
- Gene Name
- ileS
- Uniprot ID
- P56690
- Uniprot Name
- Isoleucine--tRNA ligase
- Molecular Weight
- 119245.62 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52