NAV

N-6022

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

Identification

Generic Name
N-6022
DrugBank Accession Number
DB12206
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 414.4565
Monoisotopic: 414.16919059
Chemical Formula
C24H22N4O3
Synonyms
Not Available
External IDs
  • N6022
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 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 / 1-phenylpyrrole / 2-phenylpyrrole / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonyl group
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
80LIU5P95D
CAS number
1208315-24-5
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

References

General References
Not Available
PubChem Compound
44623946
PubChem Substance
347828489
ChemSpider
26325209
BindingDB
50354475
ChEMBL
CHEMBL1738699
ZINC
ZINC000066156654
PDBe Ligand
022
PDB Entries
3qj5

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCystic Fibrosis (CF)1
1CompletedTreatmentHealthy Subjects (HS)2
1, 2CompletedTreatmentAsthma1

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
logP2.77Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.67Chemaxon
pKa (Strongest Basic)6.07Chemaxon
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, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-0009200000-d28a25f181b6d1826bea
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009200000-d9e668b1a27dcda0e827
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0009200000-42cbfb621eb7c5390b14
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-0009200000-24c1465e4b73f2a6b165
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-7915100000-0157e89a369ca8ddca54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-0481b0000159b1b0fc91
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]-187.67755
predicted
DeepCCS 1.0 (2019)
[M+H]+190.03554
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.20375
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:36 / Updated at June 12, 2020 16:53