BK-MDA
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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
- Weight
- Average: 193.202
Monoisotopic: 193.073893218 - Chemical Formula
- C10H11NO3
- Synonyms
- MDC
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
Clinical Trials
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
Property Value Source Water Solubility 8.98 mg/mL ALOGPS logP 0.21 ALOGPS logP 0.8 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 18.65 Chemaxon pKa (Strongest Basic) 7.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 61.55 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 50.08 m3·mol-1 Chemaxon Polarizability 19.76 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-3900000000-e44c21bce1d253314f8b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-0900000000-35b06c9ef951040cb8ae Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-2900000000-be9fd539f11e8dd9cbc5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1900000000-5cac235cb0628f47728f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056u-2900000000-f64ad1103b360899e370 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-eb6a2ae002758323e447 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ukl-9800000000-0b41531bd16ae88ad524 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.53114 predictedDeepCCS 1.0 (2019) [M+H]+ 141.88913 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.66225 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:23 / Updated at June 12, 2020 16:53