ORG-25435
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- ORG-25435
- DrugBank Accession Number
- DB12312
- Background
Org 25435 has been used in trials studying the treatment of Anaesthesia.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 369.458
Monoisotopic: 369.215137722 - Chemical Formula
- C19H31NO6
- Synonyms
- Not Available
- External IDs
- ORG 25435
Pharmacology
- Indication
Not Available
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- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid esters
- Alternative Parents
- Phenol esters / Dimethoxybenzenes / Phenoxy compounds / Anisoles / Toluenes / Fatty acid esters / Alkyl aryl ethers / Trialkylamines / Carboxylic acid esters / Monocarboxylic acids and derivatives show 4 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid ester / Amine / Anisole / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid ester / Dialkyl ether / Dimethoxybenzene show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- VCW1NHW3OV
- CAS number
- 256456-73-2
- InChI Key
- GKRFHHRXDUACIN-OAHLLOKOSA-N
- InChI
- InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/t15-/m1/s1
- IUPAC Name
- 2,6-dimethoxy-4-methylphenyl (2R)-2-[bis(2-methoxyethyl)amino]butanoate
- SMILES
- CC[C@@H](N(CCOC)CCOC)C(=O)OC1=C(OC)C=C(C)C=C1OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9885653
- PubChem Substance
- 347828577
- ChemSpider
- 8061327
- BindingDB
- 50105787
- ChEMBL
- CHEMBL13254
- ZINC
- ZINC000038141213
- Wikipedia
- ORG-25435
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Anaesthesia 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.104 mg/mL ALOGPS logP 2.03 ALOGPS logP 2.67 Chemaxon logS -3.6 ALOGPS pKa (Strongest Basic) 6.27 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 66.46 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 99.69 m3·mol-1 Chemaxon Polarizability 40.45 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-1901000000-7ac48fea25bbb020838e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01wg-1729000000-b46be5e6e84e665e0208 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0091000000-923d70241432cad94dca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002o-1689000000-2799a99744c069d173d8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-5859000000-24cd1bb9a34e50080a92 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1794000000-1972e1d7f1439e05d473 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0l5d-9602000000-92ff2a4d96b1289e6233 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.91826 predictedDeepCCS 1.0 (2019) [M+H]+ 188.27626 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.7859 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:55 / Updated at June 12, 2020 16:53