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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2414555
CHEMBL2414555
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17N5O2S

Additional synonyms for CHEMBL2414555 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Nc2nc3cccc(c4cccc(c4)S(=O)(=O)C)n3n2)ccn1
Standard InChI InChI=1S/C19H17N5O2S/c1-13-11-15(9-10-20-13)21-19-22-18-8-4- ...
Download InChI
Standard InChI Key XZWSKIZJBIWMFK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2414555

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
379.4 379.1103 3.3 4 97.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.76 3.08 3.06 4 27 0.58

Structural Alerts

There are no structural alerts for CHEMBL2414555

Compound Cross References

ChemSpider ChemSpider:XZWSKIZJBIWMFK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2414555



BindingDB 50438679
IBM Patent System AF12D15ADD31183C030632A134B6350B
PubChem 59186216
SureChEMBL SCHEMBL3206068
ZINC ZINC000096282539

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