ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL419421
CHEMBL419421
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H36N4O6S

Additional synonyms for CHEMBL419421 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN1C(=O)N(Cc2ccc(s2)C(=O)OC)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4 ...
Download SMILES
Standard InChI InChI=1S/C31H36N4O6S/c1-5-7-9-27-32-18-23(34(27)19-21-10-12- ...
Download InChI
Standard InChI Key HJBMQFGLONEPCK-UQQQWYQISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL419421

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
592.7 592.2356 5.51 13 111.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 2 10 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.56 4.4 4.4 3 42 0.15

Structural Alerts

There are 4 structural alerts for CHEMBL419421. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HJBMQFGLONEPCK-UQQQWYQISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL419421



PubChem 10483597
PubChem: Thomson Pharma 15507512
ZINC ZINC000100716010

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