Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
- DrugBank Accession Number
- DB08783
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid (DB08783)
- Weight
- Average: 404.32
Monoisotopic: 405.069059301 - Chemical Formula
- C16H23NO6Se
- 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
Target Actions Organism UTyrosine-protein phosphatase non-receptor type 1 Not Available Humans - 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 (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- Alpha amino acid esters / Amphetamines and derivatives / Fatty acid esters / Methyl esters / Carbamate esters / Seleninic acids and derivatives / Organic carbonic acids and derivatives / Selenenic acids / Monocarboxylic acids and derivatives / Organoselenium compounds show 5 more
- Substituents
- Alpha-amino acid ester / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid ester / Fatty acid ester / Fatty acyl show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CEUSGDKNGCAEAX-ZDUSSCGKSA-N
- InChI
- InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
- IUPAC Name
- {4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid
- SMILES
- [H][C@@](CC1=CC=C(C[Se](O)=O)C=C1)(NC(=O)OC(C)(C)C)C(=O)OC
References
- General References
- Not Available
- External Links
- PDB Entries
- 3d9c
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0356 mg/mL ALOGPS logP 1.48 ALOGPS logP 1.25 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 1.5 Chemaxon pKa (Strongest Basic) -7.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.93 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 96.3 m3·mol-1 Chemaxon Polarizability 36.32 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7494 Blood Brain Barrier + 0.7499 Caco-2 permeable - 0.5672 P-glycoprotein substrate Non-substrate 0.639 P-glycoprotein inhibitor I Non-inhibitor 0.8458 P-glycoprotein inhibitor II Non-inhibitor 0.8384 Renal organic cation transporter Non-inhibitor 0.9348 CYP450 2C9 substrate Non-substrate 0.7617 CYP450 2D6 substrate Non-substrate 0.8255 CYP450 3A4 substrate Substrate 0.5916 CYP450 1A2 substrate Non-inhibitor 0.8234 CYP450 2C9 inhibitor Non-inhibitor 0.8276 CYP450 2D6 inhibitor Non-inhibitor 0.8904 CYP450 2C19 inhibitor Non-inhibitor 0.8685 CYP450 3A4 inhibitor Non-inhibitor 0.865 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8756 Ames test Non AMES toxic 0.688 Carcinogenicity Non-carcinogens 0.7076 Biodegradation Not ready biodegradable 0.9967 Rat acute toxicity 2.6383 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9703 hERG inhibition (predictor II) Non-inhibitor 0.8824
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.35931 predictedDeepCCS 1.0 (2019) [M+H]+ 186.7173 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.30594 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EIF2AK3/PERK. May play an important role in CKII- and p60c-src-induced signal transduction cascades. May regulate the EFNA5-EPHA3 signaling pathway which modulates cell reorganization and cell-cell repulsion. May also regulate the hepatocyte growth factor receptor signaling pathway through dephosphorylation of MET
- Specific Function
- Cadherin binding
- Gene Name
- PTPN1
- Uniprot ID
- P18031
- Uniprot Name
- Tyrosine-protein phosphatase non-receptor type 1
- Molecular Weight
- 49966.44 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52