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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1939378
CHEMBL1939378
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H24N4O3S

Additional synonyms for CHEMBL1939378 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3
Standard InChI InChI=1S/C23H24N4O3S/c1-3-29-20-10-14(2)17-12-18(20)22(28)25 ...
Download InChI
Standard InChI Key KQLVKINWYAUYRA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1939378

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
436.5 436.1569 4.1 2 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 5.81 5.81 3 31 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL1939378. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KQLVKINWYAUYRA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1939378



BindingDB 50362227
IBM Patent System 507608F758F3E6BF2486CD6551590BD1
PubChem 25176946
PubChem: Thomson Pharma 57283125
SureChEMBL SCHEMBL13411842
ZINC ZINC000073219079

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