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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL145980
CHEMBL145980
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H16N2O4

Additional synonyms for CHEMBL145980 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CNC(=O)C(=O)c2c[nH]c3ccccc23)ccc1O
Standard InChI InChI=1S/C18H16N2O4/c1-24-16-8-11(6-7-15(16)21)9-20-18(23)17 ...
Download InChI
Standard InChI Key KOTFZRCPKVQWPP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL145980

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
324.3 324.111 2.38 5 91.42 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.73 - 2.27 2.26 3 24 0.5

Structural Alerts

There are 6 structural alerts for CHEMBL145980. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KOTFZRCPKVQWPP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL145980



PubChem 10592051
PubChem: Thomson Pharma 15621124
ZINC ZINC000013760658

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