S-Adenosyl-L-Homoselenocysteine
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Identification
- Generic Name
- S-Adenosyl-L-Homoselenocysteine
- DrugBank Accession Number
- DB03423
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
Target Actions Organism UtRNA (cmo5U34)-methyltransferase Not Available Haemophilus 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
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareEltrombopag The bioavailability of S-Adenosyl-L-Homoselenocysteine can be decreased when combined with Eltrombopag. - 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 These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom.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
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 Water Solubility 8.42 mg/mL ALOGPS logP -2.5 ALOGPS logP -5.3 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 1.31 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 182.63 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 98.04 m3·mol-1 Chemaxon Polarizability 36.63 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9335 Blood Brain Barrier - 0.5864 Caco-2 permeable - 0.802 P-glycoprotein substrate Substrate 0.6461 P-glycoprotein inhibitor I Non-inhibitor 0.9455 P-glycoprotein inhibitor II Non-inhibitor 0.9801 Renal organic cation transporter Non-inhibitor 0.9111 CYP450 2C9 substrate Non-substrate 0.8776 CYP450 2D6 substrate Non-substrate 0.8077 CYP450 3A4 substrate Substrate 0.5159 CYP450 1A2 substrate Non-inhibitor 0.9002 CYP450 2C9 inhibitor Non-inhibitor 0.9196 CYP450 2D6 inhibitor Non-inhibitor 0.9268 CYP450 2C19 inhibitor Non-inhibitor 0.8821 CYP450 3A4 inhibitor Non-inhibitor 0.9227 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9416 Ames test Non AMES toxic 0.6684 Carcinogenicity Non-carcinogens 0.9372 Biodegradation Not ready biodegradable 0.9576 Rat acute toxicity 2.3577 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9678 hERG inhibition (predictor II) Non-inhibitor 0.8186
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.562506 predictedDarkChem Lite v0.1.0 [M-H]- 180.6751 predictedDeepCCS 1.0 (2019) [M+H]+ 207.931406 predictedDarkChem Lite v0.1.0 [M+H]+ 182.49998 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.157506 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.10582 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailstRNA (cmo5U34)-methyltransferase
- Kind
- Protein
- Organism
- Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the conversion of S-adenosyl-L-methionine (SAM) to carboxy-S-adenosyl-L-methionine (Cx-SAM).
- Specific Function
- carboxyl- or carbamoyltransferase activity
- Gene Name
- cmoA
- Uniprot ID
- P43985
- Uniprot Name
- tRNA (cmo5U34)-methyltransferase
- Molecular Weight
- 27371.3 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52