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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1090542
CHEMBL1090542
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H24ClN5O3

Additional synonyms for CHEMBL1090542 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cncnc5)cc4)ccc1OCCO
Standard InChI InChI=1S/C28H24ClN5O3/c29-24-4-2-1-3-23(24)26-11-10-25(19-5- ...
Download InChI
Standard InChI Key BWTCKKGQSUGPNA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1090542

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
514 513.1568 5.45 9 108.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 2 8 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.99 4.85 3.73 3.73 5 37 0.27

Structural Alerts

There are 1 structural alerts for CHEMBL1090542. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BWTCKKGQSUGPNA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1090542



BindingDB 50314994
Brenda 162173
IBM Patent System 223D9414B2D4B26DF9A669EBCBB3F03E
PubChem 11642048
PubChem: Thomson Pharma 16745306
SureChEMBL SCHEMBL3014953
ZINC ZINC000035985970

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