ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL305220
CHEMBL305220
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H24ClN3O2S

Additional synonyms for CHEMBL305220 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)cc1
Standard InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12 ...
Download InChI
Standard InChI Key VYNIUBZKEWJOJP-IFMALSPDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL305220

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
430 429.1278 4.66 8 62.3 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
- 6.88 3.87 3.76 3 29 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL305220. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VYNIUBZKEWJOJP-IFMALSPDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL305220



BindingDB 50044425
IBM Patent System 772FF4148E37DB51ED54551DF98A918E
Nikkaji J742.771I
PubChem 25142015
SureChEMBL SCHEMBL9729388
ZINC ZINC000000598352

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