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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104006
CHEMBL2104006
Compound Name ALMOXATONE
ChEMBL Synonyms ALMOXATONE
Max Phase 0
Trade Names
Molecular Formula C18H19ClN2O3

Additional synonyms for CHEMBL2104006 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC[C@@H]1CN(C(=O)O1)c2ccc(OCc3cccc(Cl)c3)cc2
Standard InChI InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-1 ...
Download InChI
Standard InChI Key KYXSTSXVEXKFJI-QGZVFWFLSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104006

Molecule Features

CHEMBL2104006 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

Clinical Data

ClinicalTrials.gov ALMOXATONE
The Cochrane Collaboration ALMOXATONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104006. 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
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.935
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.842
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.782
CHEMBL3254 Monoamine oxidase A Bos taurus 0.548
CHEMBL244 Coagulation factor X Homo sapiens 0.232

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.992
CHEMBL2756 Monoamine oxidase B Bos taurus 0.944
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.936
CHEMBL244 Coagulation factor X Homo sapiens 0.697
CHEMBL5062 Coagulation factor X Oryctolagus cuniculus 0.562
CHEMBL3254 Monoamine oxidase A Bos taurus 0.374

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
346.8 346.1084 3.46 6 50.8 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.13 3.19 1.53 2 24 0.87

Structural Alerts

There are no structural alerts for CHEMBL2104006

Compound Cross References

ChemSpider ChemSpider:KYXSTSXVEXKFJI-QGZVFWFLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104006



ACToR 84145-89-1
EPA CompTox Dashboard DTXSID00233078
FDA SRS 85V47MCE4Z
IBM Patent System C53FFB87EB512E19E78E26CA7F032D50
Nikkaji J22.999G
PubChem 172287
PubChem: Thomson Pharma 15026452
SureChEMBL SCHEMBL199333
ZINC ZINC000004214773

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