NAV

BK-MDA

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

Identification

Generic Name
BK-MDA
DrugBank Accession Number
DB12809
Background

BK-MDA has been used in trials studying the treatment of Bladder Exstrophy and Urinary Incontinence.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 193.202
Monoisotopic: 193.073893218
Chemical Formula
C10H11NO3
Synonyms
  • MDC
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodioxoles
Sub Class
Not Available
Direct Parent
Benzodioxoles
Alternative Parents
Aryl alkyl ketones / Benzenoids / Alpha-amino ketones / Oxacyclic compounds / Acetals / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Aldehydes
Substituents
Acetal / Aldehyde / Alpha-aminoketone / Amine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Benzenoid / Benzodioxole / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K0XHQ9FYT3
CAS number
80535-73-5
InChI Key
XDEZOLVDJWWXRG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3
IUPAC Name
2-amino-1-(2H-1,3-benzodioxol-5-yl)propan-1-one
SMILES
CC(N)C(=O)C1=CC=C2OCOC2=C1

References

General References
Not Available
PubChem Compound
57465250
PubChem Substance
347828983
ChemSpider
25524469

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility8.98 mg/mLALOGPS
logP0.21ALOGPS
logP0.8Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)18.65Chemaxon
pKa (Strongest Basic)7.55Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area61.55 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity50.08 m3·mol-1Chemaxon
Polarizability19.76 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-3900000000-e44c21bce1d253314f8b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-0900000000-35b06c9ef951040cb8ae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-2900000000-be9fd539f11e8dd9cbc5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-5cac235cb0628f47728f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056u-2900000000-f64ad1103b360899e370
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-eb6a2ae002758323e447
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ukl-9800000000-0b41531bd16ae88ad524
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]-139.53114
predicted
DeepCCS 1.0 (2019)
[M+H]+141.88913
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.66225
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:23 / Updated at June 12, 2020 16:53