NAV

Enecadin

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

Identification

Generic Name
Enecadin
DrugBank Accession Number
DB13032
Background

Enecadin has been investigated for the treatment of Stroke.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 357.473
Monoisotopic: 357.221640697
Chemical Formula
C21H28FN3O
Synonyms
  • Enecadin
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Phenylpyrimidines
Alternative Parents
Fluorobenzenes / Alkyl aryl ethers / Piperidines / Aryl fluorides / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Organofluorides / Hydrocarbon derivatives
Substituents
4-phenylpyrimidine / Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Ether / Fluorobenzene
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
VR034VW8OG
CAS number
259525-01-4
InChI Key
SZSHJTJCJOWMHM-UHFFFAOYSA-N
InChI
InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
IUPAC Name
4-(4-fluorophenyl)-2-methyl-6-{[5-(piperidin-1-yl)pentyl]oxy}pyrimidine
SMILES
CC1=NC(=CC(OCCCCCN2CCCCC2)=N1)C1=CC=C(F)C=C1

References

General References
Not Available
PubChem Compound
6433114
PubChem Substance
347829166
ChemSpider
4938302
BindingDB
50095759
ChEMBL
CHEMBL29404

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentStroke1

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 Solubility0.0141 mg/mLALOGPS
logP4.74ALOGPS
logP4.94Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)9.82Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area38.25 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity103.38 m3·mol-1Chemaxon
Polarizability41.45 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-0a4i-0039000000-3ad52a1a148d255e651a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0009000000-88109eb818bf94d69f15
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1019000000-3abce5ad2e89c7baa8cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-2129000000-741deda1da056a73c1cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0mj2-7912000000-553b0febdd1263c54e71
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-0972000000-7cd0c03d8943f6dd4d2f
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]-188.58418
predicted
DeepCCS 1.0 (2019)
[M+H]+191.1345
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.39482
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:13 / Updated at February 21, 2021 18:54