ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL494028
CHEMBL494028
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22ClN3O

Additional synonyms for CHEMBL494028 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(Nc2ccc(CN3CCO[C@H](C3)c4ccccc4)cn2)cc1
Standard InChI InChI=1S/C22H22ClN3O/c23-19-7-9-20(10-8-19)25-22-11-6-17(14- ...
Download InChI
Standard InChI Key RFYRPEFHYAKDDB-OAQYLSRUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL494028

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
379.9 379.1451 5.05 5 37.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.48 4.52 4.52 3 27 0.67

Structural Alerts

There are no structural alerts for CHEMBL494028

Compound Cross References

ChemSpider ChemSpider:RFYRPEFHYAKDDB-OAQYLSRUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL494028



BindingDB 50257957
IBM Patent System E0ABD1E5F7CA9BDB0512CBC505B8F0E9
PubChem 24955526
PubChem: Thomson Pharma 56253349
SureChEMBL SCHEMBL1626413
ZINC ZINC000040954850

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