NAV

Serine-3'-aminoadenosine

Identification

Generic Name
Serine-3'-aminoadenosine
DrugBank Accession Number
DB04024
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 353.3339
Monoisotopic: 353.144766753
Chemical Formula
C13H19N7O5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UThreonine--tRNA ligase Not Available Shigella flexneri
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
Description
This compound belongs to the class of organic compounds known as purine 3'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 3.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleosides
Sub Class
Purine 3'-deoxyribonucleosides
Direct Parent
Purine 3'-deoxyribonucleosides
Alternative Parents
Serine and derivatives/Alpha amino acid amides/Glycosylamines/6-aminopurines/Aminopyrimidines and derivatives/Imidolactams/Monosaccharides/N-substituted imidazoles/Tetrahydrofurans/Heteroaromatic compounds
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Substituents
6-aminopurine/Alcohol/Alpha-amino acid amide/Alpha-amino acid or derivatives/Amine/Amino acid or derivatives/Aminopyrimidine/Aromatic heteropolycyclic compound/Azacycle/Azole
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ITDKSTILAWHDJI-AYEBZEFBSA-N
InChI
InChI=1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9+,13+/m0/s1
IUPAC Name
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide
SMILES
[H]N([H])[C@@H](CO)C(=O)N([H])[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]

References

一般References
Not Available
PubChem Compound
448726
PubChem Substance
46505162
ChemSpider
395441
ZINC
ZINC000016051527
PDBe Ligand
A3S
PDB Entries
1tky/2hl0/2hl1/3pd2/4rr6/4rr7/4rr8/4rr9/4rrf/4rrh…
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Clinical Trials

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Phase Status Purpose Conditions Count

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
固体
Experimental Properties
Not Available
Predicted Properties
Property Value Source
logP -3.8 Chemaxon
pKa (Strongest Acidic) 12.17 Chemaxon
pKa (Strongest Basic) 7.85 Chemaxon
Physiological Charge 1 Chemaxon
Hydrogen Acceptor Count 10 Chemaxon
Hydrogen Donor Count 6 Chemaxon
Polar Surface Area 194.66 Å2 Chemaxon
Rotatable Bond Count 5 Chemaxon
Refractivity 83.69 m3·mol-1 Chemaxon
Polarizability 33.54 Å3 Chemaxon
Number of Rings 3 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five No Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 0.9478
Blood Brain Barrier + 0.7434
Caco-2 permeable - 0.8667
P-glycoprotein substrate Non-substrate 0.522
P-glycoprotein inhibitor I Non-inhibitor 0.9706
P-glycoprotein inhibitor II Non-inhibitor 0.9646
Renal organic cation transporter Non-inhibitor 0.9324
CYP450 2C9 substrate Non-substrate 0.8598
CYP450 2D6 substrate Non-substrate 0.8278
CYP450 3A4 substrate Non-substrate 0.5373
CYP450 1A2 substrate Non-inhibitor 0.9718
CYP450 2C9 inhibitor Non-inhibitor 0.9652
CYP450 2D6 inhibitor Non-inhibitor 0.9708
CYP450 2C19 inhibitor Non-inhibitor 0.9695
CYP450 3A4 inhibitor Non-inhibitor 0.94
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9655
Ames test Non AMES toxic 0.8958
Carcinogenicity Non-carcinogens 0.8762
Biodegradation Not ready biodegradable 0.9521
Rat acute toxicity 1.9687 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9915
hERG inhibition (predictor II) Non-inhibitor 0.8835
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

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

Targets

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Details 1.Threonine--tRNA ligase
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Threonine-trna ligase activity
Specific Function
ThrS is also a translational repressor protein, it controls the translation of its own gene by binding to its mRNA.
Gene Name
thrS
Uniprot ID
P0A8M5
Uniprot Name
Threonine--tRNA ligase
分子量
74013.765 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52