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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450786
CHEMBL450786
Compound Name PHA-665752
ChEMBL Synonyms PHA-665752
Max Phase 0
Trade Names
Molecular Formula C32H34Cl2N4O4S

Additional synonyms for CHEMBL450786 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1[nH]c(\C=C\2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc4c(Cl)cccc4Cl)c( ...
Download SMILES
Standard InChI InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6 ...
Download InChI
Standard InChI Key OYONTEXKYJZFHA-SSHUPFPWSA-N

Sources

  • GSK Malaria Screening
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL450786

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
641.6 640.1678 6.11 7 102.58 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 8 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.39 9.13 4.32 2.56 3 43 0.3

Structural Alerts

There are 3 structural alerts for CHEMBL450786. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OYONTEXKYJZFHA-SSHUPFPWSA-N
PubChem SID: 307068815

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450786



BindingDB 50242737
Brenda 62614
ChEBI 90197
ChemicalBook CB72448634
eMolecules 27315475
EPA CompTox Dashboard DTXSID30197270
FDA SRS 0VXU5T5R3J
Guide to Pharmacology 5700
LINCS LSM-42793
Nikkaji J2.291.273I
PharmGKB PA152241908
PubChem 10461815
PubChem: Drugs of the Future 22395877
PubChem: Thomson Pharma 15483678
Selleck PHA-665752
SureChEMBL SCHEMBL93654
ZINC ZINC000003938668

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