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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1939377
CHEMBL1939377
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22N4O3S

Additional synonyms for CHEMBL1939377 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3
Standard InChI InChI=1S/C22H22N4O3S/c1-13-9-19(28-2)17-11-16(13)18-12-20(26 ...
Download InChI
Standard InChI Key ZEZZQOYWCJVUGQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1939377

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
422.5 422.1413 3.71 1 99.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.96 5.3 5.3 3 30 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL1939377. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZEZZQOYWCJVUGQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1939377



BindingDB 50362228
IBM Patent System DDB25B47B3032556901D29F2C4A7DF1C
PubChem 25176947
PubChem: Thomson Pharma 57283126
SureChEMBL SCHEMBL13411840
ZINC ZINC000073224243

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