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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1082064
CHEMBL1082064
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H19N5OS

Additional synonyms for CHEMBL1082064 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Nc1nc(C(=O)N2CCCC2)c3sccc3n1)c4cccnc4
Standard InChI InChI=1S/C18H19N5OS/c1-12(13-5-4-7-19-11-13)20-18-21-14-6-10 ...
Download InChI
Standard InChI Key YSTPWPWIXDYZLT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1082064

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
353.5 353.131 3.5 4 71.01 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.25 3.06 3.06 3 25 0.78

Structural Alerts

There are no structural alerts for CHEMBL1082064

Compound Cross References

ChemSpider ChemSpider:YSTPWPWIXDYZLT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1082064



BindingDB 50310932
IBM Patent System 940B6FECD8A7925F68E316B0CB85664E
PubChem 25231166
PubChem: Thomson Pharma 57583091
SureChEMBL SCHEMBL3661063

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