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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2220135
CHEMBL2220135
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H24N2S

Additional synonyms for CHEMBL2220135 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(Sc2cc(C)ccc2N3CCNCC3)c(C)c1
Standard InChI InChI=1S/C19H24N2S/c1-14-5-7-18(16(3)12-14)22-19-13-15(2)4-6 ...
Download InChI
Standard InChI Key OMRBXLRIRPGSJD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2220135

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
312.5 312.166 4.17 3 15.27 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.9 3.9 2.68 2 22 0.92

Structural Alerts

There are no structural alerts for CHEMBL2220135

Compound Cross References

ChemSpider ChemSpider:OMRBXLRIRPGSJD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2220135



BindingDB 50400909
PubChem 53238131
SureChEMBL SCHEMBL19058818

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