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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1939373
CHEMBL1939373
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H17Cl2N3O2S

Additional synonyms for CHEMBL1939373 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc2Sc3cccc(OCCCCOc4cc(c(Cl)cc4Cl)c(c2)n1)c3
Standard InChI InChI=1S/C20H17Cl2N3O2S/c21-15-10-16(22)18-9-14(15)17-11-19( ...
Download InChI
Standard InChI Key FLKKRILCGIEOOD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1939373

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
434.4 433.0419 5.74 0 70.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .96 6.82 6.82 3 28 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL1939373. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FLKKRILCGIEOOD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1939373



BindingDB 50362232
IBM Patent System B18DD7CEE4BE47842C4C7B9D46A02AE8
PubChem 25176884
PubChem: Thomson Pharma 57283062
SureChEMBL SCHEMBL13411846
ZINC ZINC000082158381

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