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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL381097
CHEMBL381097
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H15BrFN5O4S3

Additional synonyms for CHEMBL381097 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1sc(cc1S(=O)(=O)c2cc(Br)c3ncn(Cc4cc(ccc4F)[N+](=O)[O-])c3 ...
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Standard InChI InChI=1S/C20H15BrFN5O4S3/c1-32-20-17(7-16(33-20)19(23)24)34( ...
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Standard InChI Key DPOGHMDTOBNNGF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL381097

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
584.5 582.9454 4.79 7 144.97 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 1 9 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.84 2.05 .2 4 34 0.1

Structural Alerts

There are 11 structural alerts for CHEMBL381097. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DPOGHMDTOBNNGF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL381097



BindingDB 50182174
IBM Patent System FB74B4A9676FE4BAB2C089E415F19761
PubChem 21057144
SureChEMBL SCHEMBL8363405
ZINC ZINC000036330284

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