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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1956573
CHEMBL1956573
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H20N6O2S

Additional synonyms for CHEMBL1956573 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1cc(cs1)c2cnc(Nc3ccc(cc3)N4CCOCC4)c5nccn25
Standard InChI InChI=1S/C21H20N6O2S/c22-19(28)18-11-14(13-30-18)17-12-24-20 ...
Download InChI
Standard InChI Key XXKMGNYNRUVACE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1956573

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
420.5 420.1368 3.14 5 97.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.8 .91 .9 4 30 0.51

Structural Alerts

There are no structural alerts for CHEMBL1956573

Compound Cross References

ChemSpider ChemSpider:XXKMGNYNRUVACE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1956573



BindingDB 50365794
IBM Patent System B2C6F2A72E79A98278A32252C4083E22
PubChem 57399216
SureChEMBL SCHEMBL1674294
ZINC ZINC000073313091

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