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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL587849
CHEMBL587849
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H30O4

Additional synonyms for CHEMBL587849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1cc(c(C)cc1O)C2(OC(=O)c3ccccc23)c4cc(C(C)C)c(O)cc4C
Standard InChI InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10 ...
Download InChI
Standard InChI Key LDKDGDIWEUUXSH-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • PubChem BioAssays
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL587849

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
430.5 430.2144 7.37 4 66.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.91 - 3.86 3.86 3 32 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL587849. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LDKDGDIWEUUXSH-UHFFFAOYSA-N
PubChem SID: 26664396 SID: 4252465 SID: 68872
Wikipedia Thymolphthalein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL587849



ACToR 125-20-2
BindingDB 58093
Brenda 44880
eMolecules 478991
EPA CompTox Dashboard DTXSID2051633
FDA SRS YG5I28WSQP
IBM Patent System CC6181158EAFEFFCF23A552022D17C09
Mcule MCULE-6633895173
MolPort MolPort-001-557-937
Nikkaji J5.367H
PubChem 31316
PubChem: Thomson Pharma 46504109
SureChEMBL SCHEMBL62716
ZINC ZINC000003860920

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