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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL498173
CHEMBL498173
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H23FN2O3

Additional synonyms for CHEMBL498173 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1ccc(cc1)c2ccc3c4Cc5cc(NC(=O)C(=O)O)ccc5c4[nH]c3c2F
Standard InChI InChI=1S/C27H23FN2O3/c1-2-3-4-15-5-7-16(8-6-15)19-11-12-21-2 ...
Download InChI
Standard InChI Key KBHMPAXRTWKCOT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL498173

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
442.5 442.1693 6.55 6 82.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 1 5 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.12 - 7.41 3.66 4 33 0.3

Structural Alerts

There are 6 structural alerts for CHEMBL498173. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KBHMPAXRTWKCOT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL498173



BindingDB 50265150
IBM Patent System 6E167D1CFFC7A750A1FEFD7D1D14117E
PubChem 16046967
PubChem: Thomson Pharma 24433133
SureChEMBL SCHEMBL1102134
ZINC ZINC000034893034

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