Tyrosyladenylate

Identification

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Name
Tyrosyladenylate
Accession Number
DB03325  (EXPT03277)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 509.493
Monoisotopic: 509.132881437
Chemical Formula
C19H23N7O8S
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-N-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)-3-(4-hydroxyphenyl)propanimidic acid
SMILES
[H][C@](N)(CC1=CC=C(O)C=C1)C(O)=NS(=O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine--tRNA ligaseNot AvailableEscherichia 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
449029
PubChem Substance
46507246
ChemSpider
395663
ChEMBL
CHEMBL1163085
HET
YSA
PDB Entries
1vbm / 1vbn / 2aly / 2pid / 5usf / 6i5y

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility1.52 mg/mLALOGPS
logP-0.66ALOGPS
logP-3.5ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)5.47ChemAxon
pKa (Strongest Basic)8.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area241.52 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity119.06 m3·mol-1ChemAxon
Polarizability48.89 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9829
Blood Brain Barrier+0.5928
Caco-2 permeable-0.6564
P-glycoprotein substrateNon-substrate0.5994
P-glycoprotein inhibitor INon-inhibitor0.7863
P-glycoprotein inhibitor IINon-inhibitor0.934
Renal organic cation transporterNon-inhibitor0.9228
CYP450 2C9 substrateNon-substrate0.8736
CYP450 2D6 substrateNon-substrate0.8014
CYP450 3A4 substrateSubstrate0.5107
CYP450 1A2 substrateNon-inhibitor0.7816
CYP450 2C9 inhibitorNon-inhibitor0.7954
CYP450 2D6 inhibitorNon-inhibitor0.8498
CYP450 2C19 inhibitorNon-inhibitor0.7981
CYP450 3A4 inhibitorNon-inhibitor0.7225
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8534
Ames testNon AMES toxic0.6688
CarcinogenicityNon-carcinogens0.546
BiodegradationNot ready biodegradable0.9806
Rat acute toxicity2.4451 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9473
hERG inhibition (predictor II)Non-inhibitor0.6764
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Tyrosine or derivatives / Phenylalanine or derivatives / Purine nucleoside / Glycosyl compound / N-glycosyl compound / 6-aminopurine / Amphetamine or derivatives / Pentose monosaccharide / Imidazopyrimidine / Purine
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  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:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2019 01:26