Tyrosyladenylate
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Identification
- Generic Name
- Tyrosyladenylate
- DrugBank Accession Number
- DB03325
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 509.493
Monoisotopic: 509.132881437 - Chemical Formula
- C19H23N7O8S
- Synonyms
- 5'-O-(L-Tyrosylsulfamoyl)adenosine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine--tRNA ligase Not Available Escherichia coli (strain K12) - 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 tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Tyrosine and derivatives
- Alternative Parents
- Purine nucleosides / Phenylalanine and derivatives / Glycosylamines / 6-aminopurines / Pentoses / Amphetamines and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Aminopyrimidines and derivatives / Aralkylamines / Imidolactams show 13 more
- Substituents
- 1,2-diol / 1-hydroxy-2-unsubstituted benzenoid / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Amphetamine or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle show 33 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
- MJZAZMKENKZBAJ-QTOWJTHWSA-N
- InChI
- InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
- IUPAC Name
- (2S)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-(4-hydroxyphenyl)propan-1-one
- SMILES
- [H]N([H])[C@@H](CC1=CC=C(O)C=C1)C(=O)N([H])S(=O)(=O)OC[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
- 449029
- PubChem Substance
- 46507246
- ChemSpider
- 395663
- ChEMBL
- CHEMBL1163085
- ZINC
- ZINC000016052371
- PDBe Ligand
- YSA
- PDB Entries
- 1vbm / 1vbn / 2aly / 2pid / 5usf / 6i5y
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 -2.5 Chemaxon pKa (Strongest Acidic) 2.72 Chemaxon pKa (Strongest Basic) 6.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 238.03 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 118.74 m3·mol-1 Chemaxon Polarizability 49.78 Å3 Chemaxon Number of Rings 4 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 + 0.9829 Blood Brain Barrier + 0.5928 Caco-2 permeable - 0.6564 P-glycoprotein substrate Non-substrate 0.5994 P-glycoprotein inhibitor I Non-inhibitor 0.7863 P-glycoprotein inhibitor II Non-inhibitor 0.934 Renal organic cation transporter Non-inhibitor 0.9228 CYP450 2C9 substrate Non-substrate 0.8736 CYP450 2D6 substrate Non-substrate 0.8014 CYP450 3A4 substrate Substrate 0.5107 CYP450 1A2 substrate Non-inhibitor 0.7816 CYP450 2C9 inhibitor Non-inhibitor 0.7954 CYP450 2D6 inhibitor Non-inhibitor 0.8498 CYP450 2C19 inhibitor Non-inhibitor 0.7981 CYP450 3A4 inhibitor Non-inhibitor 0.7225 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8534 Ames test Non AMES toxic 0.6688 Carcinogenicity Non-carcinogens 0.546 Biodegradation Not ready biodegradable 0.9806 Rat acute toxicity 2.4451 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9473 hERG inhibition (predictor II) Non-inhibitor 0.6764
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.89848 predictedDeepCCS 1.0 (2019) [M+H]+ 190.72337 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.37271 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine--tRNA ligase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Tyrosine-trna ligase activity
- Specific Function
- Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction: tyrosine is first activated by ATP to form Tyr-AMP and then transferred to the acceptor end of tRNA(Tyr).
- Gene Name
- tyrS
- Uniprot ID
- P0AGJ9
- Uniprot Name
- Tyrosine--tRNA ligase
- Molecular Weight
- 47526.605 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52