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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2163942
CHEMBL2163942
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H26N2O3

Additional synonyms for CHEMBL2163942 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NC1CCCCCC1)C2=CN3C(COc4cccc(C2=O)c34)C5CC5
Standard InChI InChI=1S/C22H26N2O3/c25-21-16-8-5-9-19-20(16)24(18(13-27-19) ...
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Standard InChI Key MABUNEOPQJBFKT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2163942

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
366.5 366.1943 3.8 3 60.33 NEUTRAL


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
12.07 - 2.47 2.47 2 27 0.84

Structural Alerts

There are 2 structural alerts for CHEMBL2163942. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MABUNEOPQJBFKT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2163942



BindingDB 50395156
PubChem 60195924
PubChem: Thomson Pharma 144202353

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