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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2032172
CHEMBL2032172
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H17F3N2OS

Additional synonyms for CHEMBL2032172 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)c1ccc(cc1)C2N(CCc3sccc23)C(=O)Nc4ccccc4
Standard InChI InChI=1S/C21H17F3N2OS/c22-21(23,24)15-8-6-14(7-9-15)19-17-11 ...
Download InChI
Standard InChI Key ZENWGCUDJZGQEF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2032172

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
402.4 402.1014 5.95 2 32.34 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.61 .2 5.99 5.99 3 28 0.56

Structural Alerts

There are no structural alerts for CHEMBL2032172

Compound Cross References

ChemSpider ChemSpider:ZENWGCUDJZGQEF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2032172



BindingDB 50383226
eMolecules 5786406
Mcule MCULE-1546007058
MolPort MolPort-002-920-385
PubChem 2739405
PubChem: Thomson Pharma 136327622

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