ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL587989
CHEMBL587989
Compound Name
ChEMBL Synonyms MMV666688
Max Phase 0
Trade Names
Molecular Formula C27H26ClN3OS

Additional synonyms for CHEMBL587989 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C=C2SC(=Nc3ccccc3)N(C4CCCC4)C2=O)c(C)n1c5ccc(Cl)cc5
Standard InChI InChI=1S/C27H26ClN3OS/c1-18-16-20(19(2)30(18)24-14-12-21(28) ...
Download InChI
Standard InChI Key DHRLFEJASBKCIX-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • MMV Malaria Box
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL587989

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
476 475.1485 7.22 4 62.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.74 6.74 3 33 0.37

Structural Alerts

There are 5 structural alerts for CHEMBL587989. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DHRLFEJASBKCIX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL587989



eMolecules 26918958
Mcule MCULE-8869749376
PubChem 44522370

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