NAV

Ciclonicate

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

Identification

Generic Name
Ciclonicate
DrugBank Accession Number
DB13709
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 247.338
Monoisotopic: 247.15722892
Chemical Formula
C15H21NO2
Synonyms
  • Ciclonicate
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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
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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

ATC Codes
C04AC07 — Ciclonicate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Pyridinecarboxylic acids
Alternative Parents
Heteroaromatic compounds / Carboxylic acid esters / Azacyclic compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7H634NXI03
CAS number
53449-58-4
InChI Key
GQSGZTBDVNUIQS-DGCLKSJQSA-N
InChI
InChI=1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1
IUPAC Name
(1R,5S)-3,3,5-trimethylcyclohexyl pyridine-3-carboxylate
SMILES
C[C@@H]1C[C@H](CC(C)(C)C1)OC(=O)C1=CC=CN=C1

References

General References
Not Available
ChemSpider
8620080
ChEBI
135007
ChEMBL
CHEMBL2104521
ZINC
ZINC000004215324
Wikipedia
Ciclonicate

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 Solubility0.156 mg/mLALOGPS
logP3.77ALOGPS
logP3.43Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)3.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area39.19 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity70.51 m3·mol-1Chemaxon
Polarizability27.87 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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-MSsplash10-0a7i-9410000000-a1759f1de8e6afaffc3d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-0690000000-bd57f2b9a6b9e5c55aca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-02cfd9b571d377e98d8f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-2c34e48b3442b23ca6c0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-2116f8420bcf55936b10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-8900000000-f41c65d69b7ca3ad10a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-d0e1f049126714fd6eb6
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]-160.95671
predicted
DeepCCS 1.0 (2019)
[M+H]+163.3148
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.70116
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:47 / Updated at February 21, 2021 18:54