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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL365812
CHEMBL365812
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H20N2S

Additional synonyms for CHEMBL365812 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(Sc2ccccc2CNCC=C)c(N)c1
Standard InChI InChI=1S/C17H20N2S/c1-3-10-19-12-14-6-4-5-7-16(14)20-17-9-8- ...
Download InChI
Standard InChI Key XEZCTGHRWRPHGS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL365812

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
284.4 284.1347 4 6 38.05 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.48 3.01 1.87 2 20 0.48

Structural Alerts

There are 7 structural alerts for CHEMBL365812. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XEZCTGHRWRPHGS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL365812



BindingDB 50164464
PubChem 11161917
PubChem: Thomson Pharma 16241277

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