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ChEMBL Statistics
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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 4.83 8 65.99 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 0.55

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
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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