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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1494694
CHEMBL1494694
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14FN3OS2

Additional synonyms for CHEMBL1494694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1sc(N=C(S)Nc2ccc(F)cc2)c(C(=O)N)c1C
Standard InChI InChI=1S/C14H14FN3OS2/c1-7-8(2)21-13(11(7)12(16)19)18-14(20) ...
Download InChI
Standard InChI Key JOOGTKXESXSLHK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1494694

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
323.4 323.0562 3.63 3 67.48 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.99 8.6 3.23 .32 2 21 0.46

Structural Alerts

There are 8 structural alerts for CHEMBL1494694. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JOOGTKXESXSLHK-UHFFFAOYSA-N
PubChem SID: 24797473

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1494694



BindingDB 47309
eMolecules 2766629
Mcule MCULE-8088057304
MolPort MolPort-000-689-499
PubChem 681202
ZINC ZINC000013554787

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