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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL248396
CHEMBL248396
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18N2O4

Additional synonyms for CHEMBL248396 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34
Standard InChI InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-1 ...
Download InChI
Standard InChI Key MPWLZTAOZDBWMH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL248396

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
362.4 362.1267 3.11 3 76.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.55 .36 4.71 4.7 3 27 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL248396. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MPWLZTAOZDBWMH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL248396



BindingDB 50221589
IBM Patent System C4F9399B8D1734B2585CFCE2FFDC1B00
PDBe HK4
PubChem 44443175
SureChEMBL SCHEMBL6195859
ZINC ZINC000028954390

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