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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1488694
CHEMBL1488694
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12FN3O2S

Additional synonyms for CHEMBL1488694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)c2nnc(S)n2c3ccc4OCCOc4c3
Standard InChI InChI=1S/C16H12FN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20 ...
Download InChI
Standard InChI Key ZUPPEAAJSNIYNW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1488694

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
329.4 329.0634 3.13 2 49.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.04 5.06 2.64 3 23 0.73

Structural Alerts

There are 5 structural alerts for CHEMBL1488694. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZUPPEAAJSNIYNW-UHFFFAOYSA-N
PubChem SID: 24803555

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1488694



eMolecules 1542832 30357321
Mcule MCULE-1543788262
MolPort MolPort-002-024-080 MolPort-000-788-037
PubChem 2030287
SureChEMBL SCHEMBL15452432
ZINC ZINC000005903933

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