NAV

QAV-680

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

Identification

Generic Name
QAV-680
DrugBank Accession Number
DB11658
Background

QAV680 has been used in trials studying the treatment of Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 358.41
Monoisotopic: 358.098728242
Chemical Formula
C18H18N2O4S
Synonyms
Not Available
External IDs
  • NVP-QAV680
  • QAV680
  • QAV690 FREE ACID
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolopyridines
Sub Class
Not Available
Direct Parent
Pyrrolopyridines
Alternative Parents
Benzenesulfonyl compounds / Substituted pyrroles / Pyridines and derivatives / Sulfones / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonyl group / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0E3D72URPD
CAS number
872365-16-7
InChI Key
YOPFAMROKXHVCQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
IUPAC Name
2-{1-[(4-methanesulfonylphenyl)methyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid
SMILES
CC1=C(CC(O)=O)C2=CC=CN=C2N1CC1=CC=C(C=C1)S(C)(=O)=O

References

General References
Not Available
PubChem Compound
11508736
PubChem Substance
347828028
ChemSpider
9683532
BindingDB
50442299
ChEMBL
CHEMBL2442750
ZINC
ZINC000034600373

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAllergic Rhinitis (AR)1
2CompletedTreatmentAsthma1
2CompletedTreatmentSeasonal Allergic Rhinitis1
2TerminatedTreatmentAsthma1

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 Solubility0.0498 mg/mLALOGPS
logP1.73ALOGPS
logP1.37Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.37Chemaxon
pKa (Strongest Basic)3.72Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area89.26 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity94.91 m3·mol-1Chemaxon
Polarizability36.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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-0009000000-f1ae5aba01b7f8389658
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-b692f415b576f1964571
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4m-0029000000-4a663817c49f6e614b77
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-2509000000-723ce10069641fda2813
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007n-1392000000-68c0d2e88ec36662e393
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06vu-6944000000-c835eb5a18ab0767e2ed
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]-175.90593
predicted
DeepCCS 1.0 (2019)
[M+H]+178.2639
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.0026
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:38 / Updated at June 12, 2020 16:53