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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2028349
CHEMBL2028349
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H25N2NaO7S2

Additional synonyms for CHEMBL2028349 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3c(O)c(cc4cc( ...
Download SMILES
Standard InChI InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-1 ...
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Standard InChI Key WDPIZEKLJKBSOZ-UHFFFAOYSA-M

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2028349

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
555.7 555.1254 3.75 5 135.22 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 9 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.5 3.77 -3.95 -4.47 3 38 0.32

Structural Alerts

There are 10 structural alerts for CHEMBL2028349. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDPIZEKLJKBSOZ-UHFFFAOYSA-M
PubChem SID: 144205927 SID: 540040

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2028349



ACToR 3011-59-4 3087-16-9
eMolecules 712442
EPA CompTox Dashboard DTXSID4046577
FDA SRS 9B7E8Y9D0X
PubChem 91525
SureChEMBL SCHEMBL24354

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