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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107312
CHEMBL2107312
Compound Name ARBACLOFEN PLACARBIL
ChEMBL Synonyms XP19986 | ARBACLOFEN PLACARBIL
Max Phase 3
Trade Names
Molecular Formula C19H26ClNO6

Additional synonyms for CHEMBL2107312 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)C
Standard InChI InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21- ...
Download InChI
Standard InChI Key JXTAALBWJQJLGN-KSSFIOAISA-N

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107312

Molecule Features

CHEMBL2107312 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-B receptor agonist GABA-B receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease2ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence2ClinicalTrials
Muscle SpasticityD0091282ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis3ClinicalTrials

Clinical Data

ClinicalTrials.gov ARBACLOFEN PLACARBIL
The Cochrane Collaboration ARBACLOFEN PLACARBIL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2107312. 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
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.955
CHEMBL2334 Caspase-3 Homo sapiens 0.859
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.585
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.272

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2334 Caspase-3 Homo sapiens 0.801
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.613
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.315

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
399.9 399.1449 3.81 9 101.93 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.44 - 3.03 .1 1 27 0.48

Structural Alerts

There are 7 structural alerts for CHEMBL2107312. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXTAALBWJQJLGN-KSSFIOAISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107312



ACToR 847353-30-4
DrugBank DB08892
EPA CompTox Dashboard DTXSID40233754
FDA SRS W89H91R7VX
IBM Patent System 5BB3A84EDEAE6BF43859F6FEF9E59D3A
PubChem 11281011
PubChem: Thomson Pharma 16367936
SureChEMBL SCHEMBL351833
ZINC ZINC000014209416

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