NAV

AQX-1125

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

Identification

Generic Name
AQX-1125
DrugBank Accession Number
DB13012
Background

AQX-1125 has been used in trials studying the treatment of COPD, Atopic Dermatitis, Interstitial Cystitis, and Bladder Pain Syndrome.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 321.505
Monoisotopic: 321.266779371
Chemical Formula
C20H35NO2
Synonyms
Not Available
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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 cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Cyclohexanols
Alternative Parents
Cyclic alcohols and derivatives / Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aliphatic homopolycyclic compound / Amine / Cyclic alcohol / Cyclohexanol / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Primary alcohol / Primary aliphatic amine
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6R5034F862
CAS number
782487-28-9
InChI Key
MDEJTPWQNNMAQF-BVMLLJBZSA-N
InChI
InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1
IUPAC Name
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-octahydro-1H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILES
C[C@]12CC[C@@H]([C@@H](CN)[C@@H]1CCC2=C)[C@@]1(C)CC[C@H](O)C[C@@H]1CO

References

General References
Not Available
PubChem Compound
76965484
PubChem Substance
347829148
ChemSpider
34986541
ChEMBL
CHEMBL3989954

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3Unknown StatusTreatmentInterstitial Cystitis / Interstitial Cystitis, Chronic / Painful Bladder Syndrome (PBS)1
2CompletedTreatmentAtopic Dermatitis1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
2CompletedTreatmentInterstitial Cystitis / Painful Bladder Syndrome (PBS)1
2TerminatedTreatmentChronic Pelvic Pain Syndrome (CPPS) / Chronic Prostatitis (CP)1

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 Solubility0.0202 mg/mLALOGPS
logP2.42ALOGPS
logP2.01Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)15.04Chemaxon
pKa (Strongest Basic)10.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area66.48 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity94.6 m3·mol-1Chemaxon
Polarizability38.8 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/MSsplash10-00bi-0936000000-5e6a8299c820cd804d99
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0029000000-8af0bf680e92a608627e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-d36f6e3c9b72c676c8c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-072i-0943000000-0f13c42801f86e9845cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0936000000-2ea001b071575722dd96
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01u0-2910000000-38a123644522ad9be7b3
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]-175.92873
predicted
DeepCCS 1.0 (2019)
[M+H]+178.32428
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.23682
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:03 / Updated at June 12, 2020 16:53