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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1083151
CHEMBL1083151
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20N4O3S

Additional synonyms for CHEMBL1083151 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(Nc2nccc(n2)c3sc(C)nc3C)cc(OC)c1OC
Standard InChI InChI=1S/C18H20N4O3S/c1-10-17(26-11(2)20-10)13-6-7-19-18(22- ...
Download InChI
Standard InChI Key WOHBHEXSHHPQIV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1083151

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
372.5 372.1256 3.99 6 78.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.66 3.53 3.53 3 26 0.7

Structural Alerts

There are no structural alerts for CHEMBL1083151

Compound Cross References

ChemSpider ChemSpider:WOHBHEXSHHPQIV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1083151



BindingDB 50319623
IBM Patent System 56C533B633B3987EE4B2B479D446F5E2
PubChem 11632150
PubChem: Thomson Pharma 16735315
SureChEMBL SCHEMBL4159950
ZINC ZINC000035967092

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