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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL59898
CHEMBL59898
Compound Name
ChEMBL Synonyms PD-102807
Max Phase 0
Trade Names
Molecular Formula C23H24N2O4

Additional synonyms for CHEMBL59898 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1c(C)[nH]c2ccc3OC4N(CCc5cc(OC)ccc45)Cc3c12
Standard InChI InChI=1S/C23H24N2O4/c1-4-28-23(26)20-13(2)24-18-7-8-19-17(21 ...
Download InChI
Standard InChI Key VDDUJINYXKGZLV-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL59898

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
392.5 392.1736 4.19 4 63.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.75 2.75 2.75 3 29 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL59898. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VDDUJINYXKGZLV-UHFFFAOYSA-N
Wikipedia PD-102,807

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL59898



BindingDB 50071171
ChEBI 91945
eMolecules 8318483
EPA CompTox Dashboard DTXSID20407355
IBM Patent System F8A883576767FE32F85C11EB178E100A
LINCS LSM-1888
MolPort MolPort-003-983-658
PubChem 4995951
PubChem: Thomson Pharma 14878640
SureChEMBL SCHEMBL5071655

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