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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL62136
CHEMBL62136
Compound Name T091317
ChEMBL Synonyms T0901317
Max Phase 0
Trade Names
Molecular Formula C17H12F9NO3S

Additional synonyms for CHEMBL62136 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F) ...
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Standard InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3 ...
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Standard InChI Key SGIWFELWJPNFDH-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL62136

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
481.3 481.0394 4.76 5 57.61 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
9 - 3.71 3.7 2 31 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL62136. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SGIWFELWJPNFDH-UHFFFAOYSA-N
PubChem SID: 124892235 SID: 26754513 SID: 29215533 SID: 85257301 SID: 99495594

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL62136



ACToR 293754-55-9
Atlas N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-benzenesulfonamide
BindingDB 19993
Brenda 209997
ChemicalBook CB0368768
DrugBank DB07080
eMolecules 594740
EPA CompTox Dashboard DTXSID6040618
FDA SRS A07663A39I
Guide to Pharmacology 2755
IBM Patent System 0A65E3E0DEA77693BCE12B32897F346D
KEGG Ligand C15630
LINCS LSM-2509
MolPort MolPort-003-959-696
Nikkaji J1.503.100J
PDBe 444
PubChem 447912
PubChem: Drugs of the Future 87550969
PubChem: Thomson Pharma 14932512
SureChEMBL SCHEMBL457231
ZINC ZINC000001550221

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