N-6022

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

Identification

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Name
N-6022
Accession Number
DB12206
Type
Small Molecule
Groups
Investigational
Description

N6022 has been used in trials studying the treatment of Asthma and Cystic Fibrosis.

Structure
Thumb
Synonyms
Not Available
External IDs
N6022
Categories
UNII
80LIU5P95D
CAS number
1208315-24-5
Weight
Average: 414.4565
Monoisotopic: 414.16919059
Chemical Formula
C24H22N4O3
InChI Key
YVPGZQLRPAGKLA-UHFFFAOYSA-N
InChI
InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
IUPAC Name
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoic acid
SMILES
CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
44623946
PubChem Substance
347828489
ChemSpider
26325209
BindingDB
50354475
ChEMBL
CHEMBL1738699
HET
022
PDB Entries
3qj5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCystic Fibrosis (CF)1
1CompletedTreatmentHealthy Volunteers2
1, 2CompletedTreatmentAsthma Bronchial1

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 Solubility0.0183 mg/mLALOGPS
logP3.2ALOGPS
logP0.76ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.73ChemAxon
pKa (Strongest Basic)6.44ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.14 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.83 m3·mol-1ChemAxon
Polarizability44.25 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Imidazoles
Direct Parent
Phenylimidazoles
Alternative Parents
Phenylpyrroles / m-Toluamides / Benzamides / Imidazolyl carboxylic acids and derivatives / Benzoyl derivatives / N-substituted imidazoles / Heteroaromatic compounds / Primary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids
show 5 more
Substituents
1-phenylimidazole / 2-phenylpyrrole / 1-phenylpyrrole / Benzamide / Benzoic acid or derivatives / Toluamide / M-toluamide / Imidazolyl carboxylic acid derivative / Benzoyl / Toluene
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:36 / Updated on June 04, 2019 07:34