Emrusolmin
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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
- Emrusolmin
- DrugBank Accession Number
- DB13927
- Background
Emrusolmin restores hippocampal synaptic and transcriptional plasticity as well as spatial memory in a mouse model for Alzheimer's disease, when given orally before or after the onset of pathology. 2
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 343.18
Monoisotopic: 342.000391 - Chemical Formula
- C16H11BrN2O2
- Synonyms
- 1H-PYRAZOLE, 3-(1,3-BENZODIOXOL-5-YL)-5-(3-BROMOPHENYL)-
- 3-(1,3-BENZODIOXOL-5-YL)-5-(3-BROMOPHENYL)-1H-PYRAZOLE
- External IDs
- ANLE-138b
- anle138b
- CS-6522
- HY-101855
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
There is evidence that anle138b blocks the activity of conducting Aβ pores without changing the membrane embedded Aβ-oligomer structure. 2
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E7WRA77JET
- CAS number
- 882697-00-9
- InChI Key
- RCQIIBJSUWYYFU-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)
- IUPAC Name
- 5-(2H-1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole
- SMILES
- BrC1=CC=CC(=C1)C1=NNC(=C1)C1=CC2=C(OCO2)C=C1
References
- General References
- Wagner J, Ryazanov S, Leonov A, Levin J, Shi S, Schmidt F, Prix C, Pan-Montojo F, Bertsch U, Mitteregger-Kretzschmar G, Geissen M, Eiden M, Leidel F, Hirschberger T, Deeg AA, Krauth JJ, Zinth W, Tavan P, Pilger J, Zweckstetter M, Frank T, Bahr M, Weishaupt JH, Uhr M, Urlaub H, Teichmann U, Samwer M, Botzel K, Groschup M, Kretzschmar H, Griesinger C, Giese A: Anle138b: a novel oligomer modulator for disease-modifying therapy of neurodegenerative diseases such as prion and Parkinson's disease. Acta Neuropathol. 2013 Jun;125(6):795-813. doi: 10.1007/s00401-013-1114-9. Epub 2013 Apr 19. [Article]
- Martinez Hernandez, A., Urbanke, H., Gillman, A. L., Lee, J., Ryazanov, S., Agbemenyah, H. Y., Benito, E., Jain, G., Kaurani, L., Grigorian, G., Leonov, A., Rezaei-Ghaleh, N., Wilken, P., Arce, F. T., Wagner, J., Fuhrman, M., Caruana, M., Camilleri, A., Vassallo, N., Zweckstetter, M., Benz, R., Giese, A., Schneider, A., Korte, M., Lal, R., Griesinger, C., Eichele, G. and Fischer, A.: The diphenylpyrazole compound anle138b blocks Aβ channels and rescues disease phenotypes in a mouse model for amyloid pathology EMBO Mol Med. [Article]
- External Links
- ChemSpider
- 58825097
- ChEMBL
- CHEMBL4748063
- ZINC
- ZINC000068200503
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Healthy Volunteers (HV) 2 1 Completed Treatment Parkinson's Disease (PD) 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0278 mg/mL ALOGPS logP 4.09 ALOGPS logP 4.27 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 13.51 Chemaxon pKa (Strongest Basic) 2.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.14 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 82.91 m3·mol-1 Chemaxon Polarizability 32.16 Å3 Chemaxon Number of Rings 4 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-e4021d18534a89e5ff5c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-f3d30b4e92e9c0110dd4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-53ef65a10980910d942a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0009000000-237d6b278997647deb94 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dr-0079000000-1c654063f3108344031d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3059000000-417929a1ad9f0a3a1a25 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at December 05, 2017 20:12 / Updated at September 12, 2023 18:32