NAV

Gedocarnil

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Gedocarnil
DrugBank Accession Number
DB13534
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 424.88
Monoisotopic: 424.1189849
Chemical Formula
C23H21ClN2O4
Synonyms
  • Gedocarnil
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Pharmacology

Indication

Not Available

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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.
DrugInteraction
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interactions in your software
1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Gedocarnil.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Gedocarnil.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Gedocarnil.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Gedocarnil.
AlfentanilThe risk or severity of CNS depression can be increased when Alfentanil is combined with Gedocarnil.
Food Interactions
Not Available

Categories

ATC Codes
N05BX02 — Gedocarnil
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Pyridoindoles
Direct Parent
Beta carbolines
Alternative Parents
Diarylethers / Pyridinecarboxylic acids / Indoles / Phenoxy compounds / Phenol ethers / Chlorobenzenes / Aryl chlorides / Pyrroles / Heteroaromatic compounds / Carboxylic acid esters
show 8 more
Substituents
Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Beta-carboline / Carboxylic acid derivative / Carboxylic acid ester / Chlorobenzene / Dialkyl ether
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BWP53NPW3F
CAS number
109623-97-4
InChI Key
SLYDYLLJUXFULK-UHFFFAOYSA-N
InChI
InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3
IUPAC Name
propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILES
COCC1=C(N=CC2=C1C1=C(N2)C=CC=C1OC1=CC=C(Cl)C=C1)C(=O)OC(C)C

References

General References
Not Available
ChemSpider
189915
ChEMBL
CHEMBL2105080
ZINC
ZINC000000537780
Wikipedia
Gedocarnil

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00156 mg/mLALOGPS
logP5.15ALOGPS
logP4.82Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.58Chemaxon
pKa (Strongest Basic)2.43Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area73.44 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity114.75 m3·mol-1Chemaxon
Polarizability44.08 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0006900000-0b308c1017f16198f547
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1006900000-fc35986aed84966ae62c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-0009100000-30dd5d3615da5ad078b7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0569-2049100000-bb27c1a1da959e199ea1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfu-0049000000-aab851a0e520b88b6f4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-5029000000-cf41f904754fd00c2f8e
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]-195.30016
predicted
DeepCCS 1.0 (2019)
[M+H]+197.69572
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.67729
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:43 / Updated at February 21, 2021 18:54