ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL495121
CHEMBL495121
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21ClN4OS

Additional synonyms for CHEMBL495121 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1scc(CN2CCN(CC2)c3ccccn3)c1C(=O)c4ccc(Cl)cc4
Standard InChI InChI=1S/C21H21ClN4OS/c22-17-6-4-15(5-7-17)20(27)19-16(14-28 ...
Download InChI
Standard InChI Key LRNXGDCNTQAXDV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL495121

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
413 412.1125 3.93 5 62.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.43 4.32 3.42 3 28 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL495121. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LRNXGDCNTQAXDV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL495121



BindingDB 50253307
IBM Patent System 510CA8650F691BC4C7A0C32F3A972E59
PubChem 25068717
PubChem: Thomson Pharma 56406904
SureChEMBL SCHEMBL1497824
ZINC ZINC000040953957

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