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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL22183
CHEMBL22183
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H20N2S

Additional synonyms for CHEMBL22183 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)Cc1ccccc1Sc2ccc(C)cc2N
Standard InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13 ...
Download InChI
Standard InChI Key UABIXNSHHIMZEP-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL22183

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
272.4 272.1347 3.79 4 29.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.47 2.54 1.41 2 19 0.86

Structural Alerts

There are 3 structural alerts for CHEMBL22183. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UABIXNSHHIMZEP-UHFFFAOYSA-N
PubChem SID: 29217594

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL22183



BindingDB 50110788
IBM Patent System 1F02C9E0D966617C893FE0699722ECC0
Nikkaji J1.719.860B
PubChem 10084648
PubChem: Thomson Pharma 15071138
SureChEMBL SCHEMBL1644204
ZINC ZINC000012957760

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