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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697823
CHEMBL1697823
Compound Name BROWN HT
ChEMBL Synonyms E155
Max Phase 0
Trade Names
Molecular Formula C27H20N4O9S2

Additional synonyms for CHEMBL1697823 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCc1cc(N=Nc2ccc(c3ccccc23)S(=O)(=O)O)c(O)c(N=Nc4ccc(c5ccccc4 ...
Download SMILES
Standard InChI InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35 ...
Download InChI
Standard InChI Key ZMJZWRQKSFYRJU-FUEWEDNTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1697823

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
608.6 608.0672 5.96 7 235.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 5 3 13 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.51 - .86 -4.53 5 42 0.11

Structural Alerts

There are 13 structural alerts for CHEMBL1697823. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZMJZWRQKSFYRJU-FUEWEDNTSA-N
Wikipedia Brown_HT

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697823



FDA SRS RH77QMZ6Y1
Human Metabolome Database HMDB37512
Nikkaji J32.557K
PubChem: Thomson Pharma 131471958
SureChEMBL SCHEMBL2576701
ZINC ZINC000003830332

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