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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454095
CHEMBL454095
Compound Name ABECARNIL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H24N2O4

Additional synonyms for CHEMBL454095 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCc1c(ncc2[nH]c3ccc(OCc4ccccc4)cc3c12)C(=O)OC(C)C
Standard InChI InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11- ...
Download InChI
Standard InChI Key RLFKILXOLJVUNF-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL454095

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
404.5 404.1736 4.55 8 73.44 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
13.98 4.72 4.88 4.88 4 30 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL454095. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RLFKILXOLJVUNF-UHFFFAOYSA-N
Wikipedia Abecarnil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454095



BindingDB 50244033
EPA CompTox Dashboard DTXSID40149745
FDA SRS IZM1PNJ3JL
IBM Patent System 677259BCB27DA74BBE079E1874EDC3B1
Nikkaji J258.551K
PubChem 65914
PubChem: Drugs of the Future 12014145
PubChem: Thomson Pharma 14903870
SureChEMBL SCHEMBL635373

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