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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1086580
CHEMBL1086580
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H11F3N2OS

Additional synonyms for CHEMBL1086580 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
Standard InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5- ...
Download InChI
Standard InChI Key KLGQSVMIPOVQAX-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1086580

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
312.3 312.0544 3.66 1 46.01 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.1 4.56 4.18 2 21 0.87

Structural Alerts

There are no structural alerts for CHEMBL1086580

Compound Cross References

ChemSpider ChemSpider:KLGQSVMIPOVQAX-UHFFFAOYSA-N
PubChem SID: 137275898

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1086580



BindingDB 50318567 50188594
ChEBI 62878
ChemicalBook CB82501008
eMolecules 5781143 30424522 36367134
EPA CompTox Dashboard DTXSID60369423
LINCS LSM-5303
Mcule MCULE-6143908878
MolPort MolPort-042-665-708 MolPort-020-016-487 MolPort-002-913-734
Nikkaji J1.472.399D
PDBe XAV
PubChem 2726824
PubChem: Thomson Pharma 99378294
Selleck XAV-939
SureChEMBL SCHEMBL7783488
ZINC ZINC000013467799

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