ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104637
CHEMBL2104637
Compound Name ALORACETAM
ChEMBL Synonyms ALORACETAM
Max Phase 0
Trade Names
Molecular Formula C11H16N2O2

Additional synonyms for CHEMBL2104637 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)NCCn1c(C)cc(C=O)c1C
Standard InChI InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h ...
Download InChI
Standard InChI Key ZUQSGZULKDDMEW-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104637

Molecule Features

CHEMBL2104637 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ALORACETAM
The Cochrane Collaboration ALORACETAM

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104637. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.725
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.514
CHEMBL5514 Huntingtin Homo sapiens 0.496
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.442
CHEMBL2392 DNA polymerase beta Homo sapiens 0.371
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.341
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.287
CHEMBL1946 Melatonin receptor 1B Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.704
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.564
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.296
CHEMBL5514 Huntingtin Homo sapiens 0.279
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.221
CHEMBL2392 DNA polymerase beta Homo sapiens 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
208.3 208.1212 0.37 4 51.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .42 .42 1 15 0.73

Structural Alerts

There are 6 structural alerts for CHEMBL2104637. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZUQSGZULKDDMEW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104637



ACToR 119610-26-3
EPA CompTox Dashboard DTXSID10152524
FDA SRS U0RKZ75D0T
IBM Patent System 1F028018B4951BD73E3DC8764604F69A
MolPort MolPort-037-661-672
Nikkaji J561.839H
PubChem 178134
PubChem: Thomson Pharma 15121129
SureChEMBL SCHEMBL194874
ZINC ZINC000000004107

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZUQSGZULKDDMEW-UHFFFAOYSA-N spacer
spacer