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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1090543
CHEMBL1090543
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H25ClN6O2

Additional synonyms for CHEMBL1090543 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cncnc5)cc4)ccc1NCCO
Standard InChI InChI=1S/C28H25ClN6O2/c29-24-4-2-1-3-23(24)27-12-11-26(19-5- ...
Download InChI
Standard InChI Key OBJNEXKJNRYAJJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1090543

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
513 512.1728 5.49 9 111.11 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 2 8 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.59 2.96 2.95 5 37 0.24

Structural Alerts

There are 1 structural alerts for CHEMBL1090543. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OBJNEXKJNRYAJJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1090543



BindingDB 50314993
Brenda 162365
IBM Patent System 3BE73147FFBE86586D48B7D3787E9DFD
PubChem 46884664
PubChem: Thomson Pharma 99346015
SureChEMBL SCHEMBL3017251
ZINC ZINC000043131579

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