Identification
- Generic Name
- (S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid
- DrugBank Accession Number
- DB03513
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid (DB03513)
- Weight
- Average: 257.15
Monoisotopic: 257.990749402 - Chemical Formula
- C9H10N2O2Se
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Aralkylamines / Substituted pyrroles / Selenophenes / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organoselenium compounds / Organic oxides show 3 more
- Substituents
- Amine / Amino acid / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Heteroaromatic compound / Hydrocarbon derivative / L-alpha-amino acid show 13 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
- RKIAGDNYTCWCNV-LURJTMIESA-N
- InChI
- InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-{4H-selenopheno[3,2-b]pyrrol-6-yl}propanoic acid
- SMILES
- [H][C@](N)(CC1=CNC2=C1[Se]C=C2)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rmm
Clinical Trials
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 11.6 mg/mL ALOGPS logP -1.7 ALOGPS logP -2.1 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.96 Chemaxon pKa (Strongest Basic) 9.37 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 79.11 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.45 m3·mol-1 Chemaxon Polarizability 20.25 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9713 Blood Brain Barrier + 0.9664 Caco-2 permeable - 0.6611 P-glycoprotein substrate Non-substrate 0.6093 P-glycoprotein inhibitor I Non-inhibitor 0.9907 P-glycoprotein inhibitor II Non-inhibitor 0.9793 Renal organic cation transporter Non-inhibitor 0.9066 CYP450 2C9 substrate Non-substrate 0.8732 CYP450 2D6 substrate Non-substrate 0.7969 CYP450 3A4 substrate Non-substrate 0.7797 CYP450 1A2 substrate Non-inhibitor 0.9674 CYP450 2C9 inhibitor Non-inhibitor 0.9337 CYP450 2D6 inhibitor Non-inhibitor 0.894 CYP450 2C19 inhibitor Non-inhibitor 0.9514 CYP450 3A4 inhibitor Non-inhibitor 0.9601 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.976 Ames test Non AMES toxic 0.8597 Carcinogenicity Non-carcinogens 0.9267 Biodegradation Not ready biodegradable 0.8705 Rat acute toxicity 1.5499 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9899 hERG inhibition (predictor II) Non-inhibitor 0.9418
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.2018 predictedDeepCCS 1.0 (2019) [M+H]+ 147.59737 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.50989 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52