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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1081188
CHEMBL1081188
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H20N2O3

Additional synonyms for CHEMBL1081188 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2
Standard InChI InChI=1S/C22H20N2O3/c1-15-7-5-8-16(13-15)21(25)23-17-9-6-10- ...
Download InChI
Standard InChI Key UTAJHKSGYJSZBR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1081188

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
360.4 360.1474 4.51 5 67.43 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
13.21 - 3.86 3.86 3 27 0.7

Structural Alerts

There are no structural alerts for CHEMBL1081188

Compound Cross References

ChemSpider ChemSpider:UTAJHKSGYJSZBR-UHFFFAOYSA-N
PubChem SID: 104221970

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1081188



BindingDB 50312105
eMolecules 30087118
Mcule MCULE-7342777528
MolPort MolPort-006-847-902
PubChem 46785920
SureChEMBL SCHEMBL19642749
ZINC ZINC000010773901

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