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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL582607
CHEMBL582607
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H27ClN4O

Additional synonyms for CHEMBL582607 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1nn(c2NC(=O)C(=Cc12)CNC3CCCC3)c4ccc(Cl)cc4
Standard InChI InChI=1S/C22H27ClN4O/c1-22(2,3)19-18-12-14(13-24-16-6-4-5-7- ...
Download InChI
Standard InChI Key UISPWIYAJNBEMU-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL582607

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
398.9 398.1873 5 5 58.95 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.49 8.35 3.18 2.22 2 28 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL582607. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UISPWIYAJNBEMU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL582607



MolPort MolPort-008-271-301
ZINC ZINC000001353893

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