NAV

E-2012

Identification

Generic Name
E-2012
DrugBank Accession Number
DB05171
Background

E-2012 is a gamma secretase modulator that is being evaluated as a potential new treatment for Alzheimer's disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 419.5
Monoisotopic: 419.200905252
Chemical Formula
C25H26FN3O2
Synonyms
Not Available
External IDs
  • E-2012
  • E2012
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Pharmacology

Indication

Investigated for use/treatment in alzheimer's disease.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

Gamma secretase plays a role in the production of beta-amyloid, a major component of plaque in the brain, which is thought to be a cause of Alzheimer's disease. E2012 is a new chemical entity discovered by Eisai and, in preclinical (laboratory) research, has shown some potential to reduce the production of beta-amyloid by modulating the function of gamma secretase.

TargetActionsOrganism
UGamma-secretase subunit APH-1ANot AvailableHumans
UGamma-secretase subunit PEN-2Not AvailableHumans
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Imidazoles
Direct Parent
Phenylimidazoles
Alternative Parents
Methoxyanilines / Phenoxy compounds / Anisoles / Methoxybenzenes / Piperidinones / Alkyl aryl ethers / Fluorobenzenes / Delta lactams / Aryl fluorides / N-substituted imidazoles
show 8 more
Substituents
1-phenylimidazole / Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3LSD4Y5F0F
CAS number
870843-42-8
InChI Key
PUOAETJYKQITMO-LANLRWRYSA-N
InChI
InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
IUPAC Name
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}piperidin-2-one
SMILES
[H]\C(C1=CC(OC)=C(C=C1)N1C=NC(C)=C1)=C1\CCCN(C1=O)[C@@]([H])(C)C1=CC=C(F)C=C1

References

General References
Not Available
PubChem Compound
11560787
PubChem Substance
175426954
ChemSpider
9735561
BindingDB
50364033
ChEMBL
CHEMBL1224151
ZINC
ZINC000034997331
PDBe Ligand
GZR
PDB Entries
7d8x

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00165 mg/mLALOGPS
logP4.47ALOGPS
logP4.16Chemaxon
logS-5.4ALOGPS
pKa (Strongest Basic)6.27Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area47.36 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity130.15 m3·mol-1Chemaxon
Polarizability46.08 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9904
Blood Brain Barrier+0.978
Caco-2 permeable+0.7822
P-glycoprotein substrateNon-substrate0.6904
P-glycoprotein inhibitor INon-inhibitor0.8669
P-glycoprotein inhibitor IINon-inhibitor0.7569
Renal organic cation transporterNon-inhibitor0.8832
CYP450 2C9 substrateNon-substrate0.8437
CYP450 2D6 substrateNon-substrate0.8946
CYP450 3A4 substrateNon-substrate0.6235
CYP450 1A2 substrateNon-inhibitor0.5574
CYP450 2C9 inhibitorNon-inhibitor0.9432
CYP450 2D6 inhibitorNon-inhibitor0.9519
CYP450 2C19 inhibitorNon-inhibitor0.9521
CYP450 3A4 inhibitorNon-inhibitor0.9738
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8346
Ames testNon AMES toxic0.8828
CarcinogenicityCarcinogens 0.5067
BiodegradationReady biodegradable0.7277
Rat acute toxicity1.6333 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8742
hERG inhibition (predictor II)Non-inhibitor0.9112
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-3490000000-84c52c617a73a9021d75
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-0084900000-e045da18569c6c08d14a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-0090600000-c4f501b9531ea7cb270f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0389800000-857ee4cae1c0a0a9f8e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xu-0049100000-f0830575bee22593922d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxu-4964200000-78a46eeb431d014f9bc7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02u3-3194100000-c39b0efb6e1a426b4d3e
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]-210.6112
predicted
DeepCCS 1.0 (2019)
[M+H]+213.05342
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.3705
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gamma-secretase subunit APH-1A
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Endopeptidase activity
Specific Function
Essential subunit of the gamma-secretase complex, an endoprotease complex that catalyzes the intramembrane cleavage of integral proteins such as Notch receptors and APP (beta-amyloid precursor prot...
Gene Name
APH1A
Uniprot ID
Q96BI3
Uniprot Name
Gamma-secretase subunit APH-1A
Molecular Weight
28995.7 Da
Details2. Gamma-secretase subunit PEN-2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential subunit of the gamma-secretase complex, an endoprotease complex that catalyzes the intramembrane cleavage of integral membrane proteins such as Notch receptors and APP (beta-amyloid precu...
Gene Name
PSENEN
Uniprot ID
Q9NZ42
Uniprot Name
Gamma-secretase subunit PEN-2
Molecular Weight
12029.01 Da

Drug created at October 21, 2007 22:24 / Updated at June 12, 2020 16:52