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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL189753
CHEMBL189753
Compound Name
ChEMBL Synonyms XCT790
Max Phase 0
Trade Names
Molecular Formula C23H13F9N4O3S

Additional synonyms for CHEMBL189753 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C(/C#N)\C(=O)Nc2nnc(s2)C(F)(F)F)ccc1OCc3ccc(cc3C(F ...
Download SMILES
Standard InChI InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-3 ...
Download InChI
Standard InChI Key HQFNFOOGGLSBBT-AWNIVKPZSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL189753

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
596.4 596.0565 6.73 7 97.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 7 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.05 - 4.76 2.92 3 40 0.18

Structural Alerts

There are 7 structural alerts for CHEMBL189753. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HQFNFOOGGLSBBT-AWNIVKPZSA-N
PubChem SID: 29217710 SID: 90341312
Wikipedia XCT790

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL189753



ACToR 725247-18-7
BindingDB 50155833
ChEBI 79999
eMolecules 26755218
EPA CompTox Dashboard DTXSID40426088
Guide to Pharmacology 2832
KEGG Ligand C15641
MolPort MolPort-023-276-995
Nikkaji J2.069.499H
PubChem 6918788
PubChem: Drugs of the Future 12015852
PubChem: Thomson Pharma 15013052
SureChEMBL SCHEMBL2201664
ZINC ZINC000014191684

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