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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL597510
CHEMBL597510
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H24N2O6S2

Additional synonyms for CHEMBL597510 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CCN(CC)S(=O)(=O)c1cccc(O)c1)S(=O)(=O)c2cccc(O)c2
Standard InChI InChI=1S/C18H24N2O6S2/c1-3-19(27(23,24)17-9-5-7-15(21)13-17) ...
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Standard InChI Key LHKCYBKBDLNTOT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL597510

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
428.5 428.1076 1.82 9 115.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.55 - 3.04 3.01 2 28 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL597510. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LHKCYBKBDLNTOT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL597510



BindingDB 50310304
IBM Patent System E1A55C229282CFB7B46446113DFC1E14
PubChem 46232296
SureChEMBL SCHEMBL13286885
ZINC ZINC000045367578

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