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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1939371
CHEMBL1939371
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21N3O2S

Additional synonyms for CHEMBL1939371 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc2OCCCCOc3cccc(Sc4cc(nc(N)n4)c1c2)c3
Standard InChI InChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22 ...
Download InChI
Standard InChI Key ZRQBUFWZLIUDMG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1939371

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
379.5 379.1354 4.74 0 70.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.9 6.04 6.04 3 27 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL1939371. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZRQBUFWZLIUDMG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1939371



BindingDB 50362234
IBM Patent System D52FFBC6DACA0F228BD202C2259EF544
Nikkaji J3.144.153F
PDBe VHA
PubChem 57383471
SureChEMBL SCHEMBL13411848
ZINC ZINC000073224290

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