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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL169703
CHEMBL169703
Compound Name TIFLUADOM
ChEMBL Synonyms Tifluadom
Max Phase 0
Trade Names
Molecular Formula C22H20FN3OS

Additional synonyms for CHEMBL169703 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(CNC(=O)c2ccsc2)CN=C(c3ccccc3F)c4ccccc14
Standard InChI InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15) ...
Download InChI
Standard InChI Key NPGABYHTDVGGJK-UHFFFAOYSA-N

Molecule Features

CHEMBL169703 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL169703

Alternate Forms of Compound in ChEMBL


CHEMBL169703

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL169703. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
393.5 393.1311 4.23 4 72.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.5 3.39 3.39 3 28 0.72

Compound Cross References

ChemSpider ChemSpider:NPGABYHTDVGGJK-UHFFFAOYSA-N
Wikipedia Tifluadom

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL169703



ACToR 83386-35-0 81656-30-6 123903-75-3
IBM Patent System D66DB4C9564A27FED21F82BCFFE9F88D
IUPHAR 1667
KEGG Ligand C11797
Nikkaji J33.075B
Patent WO1998026770A2 US4758562 WO1993002707A1 EP0946157A2 US4684646
PubChem 115208
PubChem: Drugs of the Future 12012790
PubChem: Thomson Pharma 14756643
SureChEMBL SCHEMBL142030

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