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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1939374
CHEMBL1939374
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22N4O2S

Additional synonyms for CHEMBL1939374 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3
Standard InChI InChI=1S/C22H22N4O2S/c1-13-9-14(2)18-11-17(13)19-12-20(26-22 ...
Download InChI
Standard InChI Key HDKDXSZAJVZYLD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1939374

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
406.5 406.1463 4.01 0 90.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.02 5.09 5.09 3 29 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL1939374. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HDKDXSZAJVZYLD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1939374



BindingDB 50362231
IBM Patent System CE46ED4085F18C03D356311320099D14
PDBe VHC
PubChem 25177719
PubChem: Thomson Pharma 57283912
SureChEMBL SCHEMBL13411843
ZINC ZINC000082158382

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