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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1097558
CHEMBL1097558
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H9ClN2O3S

Additional synonyms for CHEMBL1097558 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)n1c(O)c(C(=O)c2cccs2)c3cc(Cl)ccc13
Standard InChI InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16) ...
Download InChI
Standard InChI Key IZSFDUMVCVVWKW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1097558

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
320.8 320.0022 3.81 2 113.56 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.32 - 3.63 2.57 3 21 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL1097558. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IZSFDUMVCVVWKW-UHFFFAOYSA-N
PubChem SID: 144205310 SID: 170466575 SID: 29216033
Wikipedia Tenidap

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1097558



ACToR 120210-48-2
BindingDB 50331888
EPA CompTox Dashboard DTXSID9046104
IBM Patent System 8A14406F8B98A8DFC73E95F45F4B7101
Nikkaji J3.110.323A
SureChEMBL SCHEMBL1651222

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