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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL280683
CHEMBL280683
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H20ClN5OS

Additional synonyms for CHEMBL280683 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nnc2CN=C(c3ccccc3Cl)c4cc(C#CCN5CCc6ccccc6C5=O)sc4n12
Standard InChI InChI=1S/C27H20ClN5OS/c1-17-30-31-24-16-29-25(21-10-4-5-11-2 ...
Download InChI
Standard InChI Key MLBKAWUUTRCDFS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL280683

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
498 497.1077 4.69 2 63.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.11 2.29 2.29 4 35 0.38

Structural Alerts

There are 1 structural alerts for CHEMBL280683. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLBKAWUUTRCDFS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL280683



BindingDB 50011661
Nikkaji J380.490I
PubChem 14851889
SureChEMBL SCHEMBL9378490
ZINC ZINC000013821137

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