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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1091343
CHEMBL1091343
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H22ClN3O

Additional synonyms for CHEMBL1091343 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5ccccc5)cc4)n1
Standard InChI InChI=1S/C28H22ClN3O/c29-25-11-5-4-10-24(25)27-18-17-26(32(2 ...
Download InChI
Standard InChI Key KFHXWAOFTXCHCN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1091343

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
452 451.1451 7.29 6 53.07 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.84 6.71 6.71 5 33 0.29

Structural Alerts

There are 1 structural alerts for CHEMBL1091343. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KFHXWAOFTXCHCN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1091343



BindingDB 50315002
Brenda 162420
IBM Patent System A71F76D16C6B0D203FFD6F07A0D9EC2B
PubChem 11532527
PubChem: Thomson Pharma 16634558
SureChEMBL SCHEMBL3019647
ZINC ZINC000049053657

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