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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 Sedamyl | Acecarbromal | Acetylcarbromal
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL2104673

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.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3351 Acetyl-CoA carboxylase 1 Homo sapiens 0.353

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 0.735

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 -


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
- - 3.66 3.66 0 15 0.77

Compound Cross References

ChemSpider ChemSpider:SAZUGELZHZOXHB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104673



ACToR 77-66-7
eMolecules 6218756
FDA SRS E47C56IGOY
IBM Patent System 21797F78DD3EA5A5CC4B31DD0BC37D23
IBM Patents WO2010024870A1 US6331289 EP1027339B1 US20070010700 WO2008136842A1 US20040018241 EP1954244A1 US5446070 US5719197 US7026360 US20030018080 WO2006014484A2 WO2009015286A2 US20100226943 US20080275206 US6906079 US6261537 WO2006009825A1 WO2010001391A1 WO2009098169A1 US20050181041 US20060078604 WO2008011595A2 WO2003030818A2 WO1999015210A2 WO2003032908A2 US7666977 EP1727520A2 WO2010063030A2 WO2004078161A1 US20070116729 US20080020032 EP2032128A1 USRE38934 US7122198 WO2008136841A1 US20080008748 WO2000048636A1 WO2007114881A1 WO2005055983A2 EP1342718B1 EP1807033A2 US20090005722 WO2008011596A2 WO2006044206A2 WO2002006826A1 US20020004065 US7799937 US20020102217 US20020192159 US20100166874 EP1981483A1 US6093820 US20080075770 US20030119814 US6221383 US20020032581 US20060110428 EP2049087A2 US20040141922 US20020038310 WO2004063036A1 EP1027339A1 US20040224012 EP2068840A2 US20090098207 US20100047345 US6562363 EP2173327A2 EP1021204B1 US20100278754 WO1996040086A2 WO2007061529A1 EP1021204A2 US20070042030 US20080275209 EP2254558A1 US5656286 WO2006001815A1 US20030068365 US6024976 US6680047 US20080075771 WO1999018084A1 US20040167358 WO2007147556A1 US20050002865 US20050281772 EP1768647A1 US20020102215 US20080069871 US6165500 US6638528 US6664262 US20070190163 US7790905 US6264917 EP1342718A1 US20080015352 US7557175
Nikkaji J4.211K
PubChem 6489
PubChem: Thomson Pharma 15270102
SureChEMBL SCHEMBL600367
ZINC ZINC02041276

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