Emrusolmin

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

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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
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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
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
  1. 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]
  2. 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]
ChemSpider
58825097
ChEMBL
CHEMBL4748063
ZINC
ZINC000068200503

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers (HV)2
1CompletedTreatmentParkinson'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
PropertyValueSource
Water Solubility0.0278 mg/mLALOGPS
logP4.09ALOGPS
logP4.27Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.51Chemaxon
pKa (Strongest Basic)2.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area47.14 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity82.91 m3·mol-1Chemaxon
Polarizability32.16 Å3Chemaxon
Number of Rings4Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-e4021d18534a89e5ff5c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-f3d30b4e92e9c0110dd4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-53ef65a10980910d942a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0009000000-237d6b278997647deb94
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-0079000000-1c654063f3108344031d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3059000000-417929a1ad9f0a3a1a25
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 05, 2017 20:12 / Updated at September 12, 2023 18:32