Mirogabalin

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

Identification

Generic Name
Mirogabalin
DrugBank Accession Number
DB11825
Background

Mirogabalin has been used in trials studying the treatment of Post-herpetic Neuralgia, Pain Associated With Fibromyalgia, and Diabetic peripheral neuropathic pain.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 209.289
Monoisotopic: 209.141578856
Chemical Formula
C12H19NO2
Synonyms
  • Mirogabalin
External IDs
  • A200-0700

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

ATC Codes
N02BF03 — Mirogabalin
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Gamma amino acids and derivatives
Alternative Parents
Amino fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homopolycyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acyl / Gamma amino acid or derivatives / Hydrocarbon derivative / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
S7LK2KDM5U
CAS number
1138245-13-2
InChI Key
FTBQORVNHOIASH-CKYFFXLPSA-N
InChI
InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
IUPAC Name
2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid
SMILES
CCC1=C[C@@H]2[C@@H](C[C@]2(CN)CC(O)=O)C1

References

General References
Not Available
PubChem Compound
59509752
PubChem Substance
347828172
ChemSpider
32701007
ChEMBL
CHEMBL3545125
ZINC
ZINC000113907790
PDBe Ligand
8X9
Wikipedia
Mirogabalin
PDB Entries
8if3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentCentral Neuropathic Pain1
3CompletedTreatmentDiabetic Peripheral Neuropathic Pain (DPN)2
3CompletedTreatmentDiabetic Peripheral Neuropathic Pain (DPN) / Postherpetic Neuralgia1
3CompletedTreatmentFibromyalgia1
3CompletedTreatmentPain Associated With Fibromyalgia3

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 Solubility1.53 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.3Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.54Chemaxon
pKa (Strongest Basic)9.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity59.02 m3·mol-1Chemaxon
Polarizability23.43 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0536-9400000000-a47e8628a85816c37449
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-f2a69bb9307c28308fb2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-0c4b385f53ab7c3f01d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2900000000-15bc26e35a2990560af6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9680000000-eb80523e03242acd8a12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9500000000-2590f3a8bf08ae3b6b06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5900000000-8a3cee24369d32994b88
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]-150.44954
predicted
DeepCCS 1.0 (2019)
[M+H]+152.84511
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.76573
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:51 / Updated at February 21, 2021 18:53