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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL59532
CHEMBL59532
Compound Name
ChEMBL Synonyms PD-81723
Max Phase 0
Trade Names
Molecular Formula C14H12F3NOS

Additional synonyms for CHEMBL59532 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C
Standard InChI InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10 ...
Download InChI
Standard InChI Key KKDKAWKYGCUOGR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL59532

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
299.3 299.0592 4.2 2 43.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.56 3.56 2 20 0.84

Structural Alerts

There are 3 structural alerts for CHEMBL59532. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKDKAWKYGCUOGR-UHFFFAOYSA-N
PubChem SID: 11114043

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL59532



ACToR 132861-87-1
BindingDB 50080550
eMolecules 6842536
EPA CompTox Dashboard DTXSID00157821
Guide to Pharmacology 9445
IBM Patent System 940A893814F946AFF7E4910E0F23F046
MolPort MolPort-003-983-660
NIH Clinical Collection SAM001247067
Nikkaji J370.449A
PubChem 122028
PubChem: Thomson Pharma 14849494
SureChEMBL SCHEMBL2780127
ZINC ZINC000002379515

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