NAV

S-Adenosyl-L-Homoselenocysteine

Identification

Generic Name
S-Adenosyl-L-Homoselenocysteine
DrugBank Accession Number
DB03423
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 431.31
Monoisotopic: 432.066039608
Chemical Formula
C14H20N6O5Se
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UtRNA (cmo5U34)-methyltransferaseNot AvailableHaemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
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.
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EltrombopagThe bioavailability of S-Adenosyl-L-Homoselenocysteine can be decreased when combined with Eltrombopag.
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Food Interactions
Not Available

Categories

Drug Categories
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 These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom.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
Glycosylamines / Pentoses / 6-aminopurines / L-alpha-amino acids / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols
show 12 more
Substituents
1,2-diol / 5'-deoxyribonucleoside / 6-aminopurine / Alcohol / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine
show 34 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
selenoamino acid, adenosines (CHEBI:77028)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UVSMMLABJBJNGH-WFMPWKQPSA-N
InChI
InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
IUPAC Name
(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}selanyl)butanoic acid
SMILES
[H][C@](N)(CC[Se]C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0062526
PubChem Compound
446317
PubChem Substance
46507417
ChemSpider
393706
ChEBI
77028
PDBe Ligand
SAI
PDB Entries
1im8 / 1xtp / 2avn

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
Water Solubility8.42 mg/mLALOGPS
logP-2.5ALOGPS
logP-5.3Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.31Chemaxon
pKa (Strongest Basic)9.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area182.63 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity98.04 m3·mol-1Chemaxon
Polarizability36.63 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9335
Blood Brain Barrier-0.5864
Caco-2 permeable-0.802
P-glycoprotein substrateSubstrate0.6461
P-glycoprotein inhibitor INon-inhibitor0.9455
P-glycoprotein inhibitor IINon-inhibitor0.9801
Renal organic cation transporterNon-inhibitor0.9111
CYP450 2C9 substrateNon-substrate0.8776
CYP450 2D6 substrateNon-substrate0.8077
CYP450 3A4 substrateSubstrate0.5159
CYP450 1A2 substrateNon-inhibitor0.9002
CYP450 2C9 inhibitorNon-inhibitor0.9196
CYP450 2D6 inhibitorNon-inhibitor0.9268
CYP450 2C19 inhibitorNon-inhibitor0.8821
CYP450 3A4 inhibitorNon-inhibitor0.9227
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9416
Ames testNon AMES toxic0.6684
CarcinogenicityNon-carcinogens0.9372
BiodegradationNot ready biodegradable0.9576
Rat acute toxicity2.3577 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9678
hERG inhibition (predictor II)Non-inhibitor0.8186
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Targets

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Details1. tRNA (cmo5U34)-methyltransferase
Kind
Protein
Organism
Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
Pharmacological action
Unknown
General Function
Trna (uracil) methyltransferase activity
Specific Function
Catalyzes the conversion of 5-methoxyuridine (mo5U) to uridine-5-oxyacetic acid (cmo5U) at position 34 in tRNA. May also participate in the methylation of uridine-5-oxyacetic acid (cmo5U) to uridin...
Gene Name
cmoA
Uniprot ID
P43985
Uniprot Name
tRNA (cmo5U34)-methyltransferase
Molecular Weight
27371.3 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