ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL494108
CHEMBL494108
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H20ClN5OS

Additional synonyms for CHEMBL494108 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1scc(CN2CCN(CC2)c3ncccn3)c1C(=O)c4ccc(Cl)cc4
Standard InChI InChI=1S/C20H20ClN5OS/c21-16-4-2-14(3-5-16)18(27)17-15(13-28 ...
Download InChI
Standard InChI Key FJHGONQMXVSBES-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL494108

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
413.9 413.1077 3.33 5 75.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.52 3.7 3.7 3 28 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL494108. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FJHGONQMXVSBES-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL494108



BindingDB 50253308
IBM Patent System D2BBFDAF18D29C3F2B3DC3C45E30606B
PubChem 25068718
PubChem: Thomson Pharma 56406905
SureChEMBL SCHEMBL1497799
ZINC ZINC000040952624

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