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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1081160
CHEMBL1081160
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17N5OS2

Additional synonyms for CHEMBL1081160 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c4cccs4)c2s1
Standard InChI InChI=1S/C19H17N5OS2/c1-24(2)15-9-13-18(27-15)16(17(25)14-6- ...
Download InChI
Standard InChI Key VGLSCMPCDPYQTM-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1081160

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
395.5 395.0875 4.06 6 71.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.85 4.39 4.39 4 27 0.5

Structural Alerts

There are 2 structural alerts for CHEMBL1081160. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VGLSCMPCDPYQTM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1081160



BindingDB 50310925
IBM Patent System C7BD814B88AB9CDE1FB31858CD436DBD
PubChem 25230881
PubChem: Thomson Pharma 57582818
SureChEMBL SCHEMBL1780493
ZINC ZINC000049033046

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