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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL612007
CHEMBL612007
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H22F3N3O3S2

Additional synonyms for CHEMBL612007 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)c1cccc(Oc2cccc(c2)c3c(CN4CCSC4)nc5c(cccn35)C(F)(F) ...
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Standard InChI InChI=1S/C25H22F3N3O3S2/c1-36(32,33)20-8-3-7-19(14-20)34-18- ...
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Standard InChI Key CBDKGOMYQLDSHF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL612007

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
533.6 533.1055 5.72 6 63.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 2 6 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.91 5.28 5 4 36 0.32

Structural Alerts

There are no structural alerts for CHEMBL612007

Compound Cross References

ChemSpider ChemSpider:CBDKGOMYQLDSHF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL612007



BindingDB 50378593
IBM Patent System C1CEE026DB96783521ED29B9C2CE82E5
PubChem 46877577
SureChEMBL SCHEMBL1889698
ZINC ZINC000043206220

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