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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL494748
CHEMBL494748
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H24ClF3N4O3

Additional synonyms for CHEMBL494748 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=Nc3ccc(NCc4ccc(Cl)c(c4)C(F)(F)F)cc3N(CCNC(=O) ...
Download SMILES
Standard InChI InChI=1S/C27H24ClF3N4O3/c1-16(36)32-11-12-35-24-14-19(33-15- ...
Download InChI
Standard InChI Key KDRGWBDOBCLUSE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL494748

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
545 544.1489 5.49 8 85.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 2 7 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.86 4.16 4.16 4 38 0.31

Structural Alerts

There are 1 structural alerts for CHEMBL494748. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KDRGWBDOBCLUSE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL494748



BindingDB 50257967
Brenda 7006
IBM Patent System 7BF30B7C528E766EC004C69B56DE28EB
PubChem 42601472
PubChem: Thomson Pharma 74374351
SureChEMBL SCHEMBL906516
ZINC ZINC000049881511

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