ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1782359
CHEMBL1782359
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20N2S

Additional synonyms for CHEMBL1782359 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(Sc2ccc3CC4CNCCN4c3c2)cc1
Standard InChI InChI=1S/C18H20N2S/c1-13-2-5-16(6-3-13)21-17-7-4-14-10-15-12 ...
Download InChI
Standard InChI Key YBTSCTHXWDQAOS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1782359

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
296.4 296.1347 3.48 2 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
- 9.32 1.58 .47 2 21 0.91

Structural Alerts

There are no structural alerts for CHEMBL1782359

Compound Cross References

ChemSpider ChemSpider:YBTSCTHXWDQAOS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1782359



BindingDB 50346248
PubChem 54582158

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