NAV

Axelopran

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

Identification

Generic Name
Axelopran
DrugBank Accession Number
DB12013
Background

Axelopran has been used in trials studying the treatment of OIC and Opioid-induced Constipation.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 457.615
Monoisotopic: 457.294056748
Chemical Formula
C26H39N3O4
Synonyms
  • Axelopran
External IDs
  • TD-1211
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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.
DrugInteraction
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interactions in your software
AlfentanilThe therapeutic efficacy of Alfentanil can be decreased when used in combination with Axelopran.
BenzhydrocodoneThe therapeutic efficacy of Benzhydrocodone can be decreased when used in combination with Axelopran.
BuprenorphineThe therapeutic efficacy of Buprenorphine can be decreased when used in combination with Axelopran.
ButorphanolThe therapeutic efficacy of Butorphanol can be decreased when used in combination with Axelopran.
CodeineThe therapeutic efficacy of Codeine can be decreased when used in combination with Axelopran.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Axelopran Sulfate8OJM0A31U9949904-50-1QNFFAKFVKCGLPK-WTKDUOFSSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyltropanes. These are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] bicyclic organic compound.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Tropane alkaloids
Sub Class
Phenyltropanes
Direct Parent
Phenyltropanes
Alternative Parents
Phenylpiperidines / Benzamides / Benzoyl derivatives / Aralkylamines / Monosaccharides / N-alkylpyrrolidines / Tertiary carboxylic acid amides / Amino acids and derivatives / 1,2-diols / Secondary alcohols
show 7 more
Substituents
1,2-diol / Alcohol / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
85U7ROB149
CAS number
949904-48-7
InChI Key
ATLYLVPZNWDJBW-KIHHCIJBSA-N
InChI
InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21-,22+,23-,24-/m0/s1
IUPAC Name
3-[(1R,3R,5S)-8-{2-[(2S)-N-(cyclohexylmethyl)-2,3-dihydroxypropanamido]ethyl}-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILES
NC(=O)C1=CC=CC(=C1)[C@@H]1C[C@@H]2CC[C@H](C1)N2CCN(CC1CCCCC1)C(=O)[C@@H](O)CO

References

General References
Not Available
PubChem Compound
67156338
PubChem Substance
347828331
ChemSpider
31444004
ChEMBL
CHEMBL3137313
Wikipedia
Axelopran

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOpioid Induced Constipation (OIC)3
1CompletedTreatmentConstipation1
1CompletedTreatmentHealthy Volunteers (HV)1
1CompletedTreatmentOIC1
1, 2CompletedTreatmentHealthy Volunteers (HV) / Opioid Induced Constipation (OIC)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 Solubility0.0719 mg/mLALOGPS
logP2.67ALOGPS
logP1.9Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.4Chemaxon
pKa (Strongest Basic)8.75Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area107.1 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity128.51 m3·mol-1Chemaxon
Polarizability52.1 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/MSsplash10-0a4l-0000900000-fc81d0283efcd7add061
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1003900000-f42be3212d5893844355
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0btc-0290200000-219c6463d0b31ca36bfe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01bc-2209200000-3b7ac8003bb27b78d30b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kv-2945200000-cfc58246b133ef764143
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03mi-4798500000-9cdc7abe7711dee929c3
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]-205.07709
predicted
DeepCCS 1.0 (2019)
[M+H]+207.47266
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.38518
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:11 / Updated at February 21, 2021 18:53