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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL551633
CHEMBL551633
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13Cl2N5S

Additional synonyms for CHEMBL551633 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Nc2nc(Sc3ccc(Cl)cc3Cl)nc4ccccc24)n[nH]1
Standard InChI InChI=1S/C18H13Cl2N5S/c1-10-8-16(25-24-10)22-17-12-4-2-3-5-1 ...
Download InChI
Standard InChI Key HWUIJIOSFJIUGC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL551633

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
402.3 401.0269 5.86 4 66.49 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
- 4.41 6.34 6.34 4 26 0.42

Structural Alerts

There are no structural alerts for CHEMBL551633

Compound Cross References

ChemSpider ChemSpider:HWUIJIOSFJIUGC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL551633



BindingDB 50293680
IBM Patent System 43FFCBF49B8A3F8AB33472DEADEBCDFC FE28C6C6EE0CEB346C38779FE93812EC
PubChem 10222721
PubChem: Thomson Pharma 15223696
SureChEMBL SCHEMBL2204682
ZINC ZINC000038397138

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