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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThreonine--tRNA ligaseNot AvailableShigella 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/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 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
show 30 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
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

General 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 …
show 3 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP-3.8Chemaxon
pKa (Strongest Acidic)12.17Chemaxon
pKa (Strongest Basic)7.85Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area194.66 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity83.69 m3·mol-1Chemaxon
Polarizability33.54 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9478
Blood Brain Barrier+0.7434
Caco-2 permeable-0.8667
P-glycoprotein substrateNon-substrate0.522
P-glycoprotein inhibitor INon-inhibitor0.9706
P-glycoprotein inhibitor IINon-inhibitor0.9646
Renal organic cation transporterNon-inhibitor0.9324
CYP450 2C9 substrateNon-substrate0.8598
CYP450 2D6 substrateNon-substrate0.8278
CYP450 3A4 substrateNon-substrate0.5373
CYP450 1A2 substrateNon-inhibitor0.9718
CYP450 2C9 inhibitorNon-inhibitor0.9652
CYP450 2D6 inhibitorNon-inhibitor0.9708
CYP450 2C19 inhibitorNon-inhibitor0.9695
CYP450 3A4 inhibitorNon-inhibitor0.94
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9655
Ames testNon AMES toxic0.8958
CarcinogenicityNon-carcinogens0.8762
BiodegradationNot ready biodegradable0.9521
Rat acute toxicity1.9687 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9915
hERG inhibition (predictor II)Non-inhibitor0.8835
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/MSsplash10-0udi-0009000000-55e8acc61a10a23a37d3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-1739000000-ccae54b0c3523d0bbeff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fri-1349000000-8f93e1da957681a70994
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8c-4669000000-073a8f8b8dcb303b1b78
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2911000000-7b07bafd071b7d4c197a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05o3-2900000000-cdc476d1f725509bb627
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.10634
predicted
DeepCCS 1.0 (2019)
[M+H]+173.97408
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.64694
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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
Molecular Weight
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