ORG-25435

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

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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
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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.
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
PubChem Compound
9885653
PubChem Substance
347828577
ChemSpider
8061327
BindingDB
50105787
ChEMBL
CHEMBL13254
ZINC
ZINC000038141213
Wikipedia
ORG-25435

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAnaesthesia1

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
PropertyValueSource
Water Solubility0.104 mg/mLALOGPS
logP2.03ALOGPS
logP2.67Chemaxon
logS-3.6ALOGPS
pKa (Strongest Basic)6.27Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area66.46 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity99.69 m3·mol-1Chemaxon
Polarizability40.45 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-1901000000-7ac48fea25bbb020838e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01wg-1729000000-b46be5e6e84e665e0208
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0091000000-923d70241432cad94dca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002o-1689000000-2799a99744c069d173d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-5859000000-24cd1bb9a34e50080a92
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1794000000-1972e1d7f1439e05d473
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0l5d-9602000000-92ff2a4d96b1289e6233
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.91826
predicted
DeepCCS 1.0 (2019)
[M+H]+188.27626
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.7859
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:55 / Updated at June 12, 2020 16:53