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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87004
CHEMBL87004
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H17ClN4OS

Additional synonyms for CHEMBL87004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccnc(Nc2nc3ccc(cc3s2)C(=O)Nc4c(C)cccc4Cl)c1
Standard InChI InChI=1S/C21H17ClN4OS/c1-12-8-9-23-18(10-12)25-21-24-16-7-6- ...
Download InChI
Standard InChI Key OLVGHUJCKGFIHF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL87004

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
408.9 408.0812 5.96 4 66.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.73 3.87 4.17 4.17 4 28 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL87004. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OLVGHUJCKGFIHF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87004



BindingDB 50131165
PubChem 44321055
ZINC ZINC000013536562

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