ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL396060
CHEMBL396060
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19N3O3

Additional synonyms for CHEMBL396060 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4ccc(N)c(OC)c4
Standard InChI InChI=1S/C21H19N3O3/c1-26-14-5-8-17-19(11-14)24-21(25)15-6-3 ...
Download InChI
Standard InChI Key IKBCATXQFWJEDR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL396060

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
361.4 361.1426 4.26 3 85.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.7 3.99 1.12 1.02 3 27 0.61

Structural Alerts

There are 3 structural alerts for CHEMBL396060. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IKBCATXQFWJEDR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL396060



BindingDB 50218719
PubChem 44427508
ZINC ZINC000028710738

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