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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104673
CHEMBL2104673
Compound Name ACECARBROMAL
ChEMBL Synonyms ACETYLCARBROMAL | ACECARBROMAL | SEDAMYL
Max Phase 0
Trade Names
Molecular Formula C9H15BrN2O3

Additional synonyms for CHEMBL2104673 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(Br)(CC)C(=O)NC(=O)NC(=O)C
Standard InChI InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4 ...
Download InChI
Standard InChI Key SAZUGELZHZOXHB-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104673

Molecule Features

CHEMBL2104673 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 ACECARBROMAL
The Cochrane Collaboration ACECARBROMAL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104673. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.978

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
279.1 278.0266 1.46 3 75.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.32 - 1.64 1.63 0 15 0.77

Structural Alerts

There are 7 structural alerts for CHEMBL2104673. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SAZUGELZHZOXHB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104673



ACToR 77-66-7
ChEBI 135155
DrugCentral 42
eMolecules 6218756
EPA CompTox Dashboard DTXSID9058810
FDA SRS E47C56IGOY
IBM Patent System 21797F78DD3EA5A5CC4B31DD0BC37D23
Nikkaji J4.211K
PubChem 6489
PubChem: Thomson Pharma 15270102
SureChEMBL SCHEMBL600367
ZINC ZINC000002041276

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