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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1489949
CHEMBL1489949
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H8F6N4S

Additional synonyms for CHEMBL1489949 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)c1cc(n2nc(cc2n1)c3sccc3n4cccc4)C(F)(F)F
Standard InChI InChI=1S/C16H8F6N4S/c17-15(18,19)11-8-12(16(20,21)22)26-13(2 ...
Download InChI
Standard InChI Key MXALSQFALDXYNM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1489949

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
402.3 402.0374 5.29 2 35.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.92 2.92 4 27 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL1489949. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MXALSQFALDXYNM-UHFFFAOYSA-N
PubChem SID: 17410026

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1489949



BindingDB 52385
eMolecules 27487388
Mcule MCULE-3592304422
MolPort MolPort-002-872-639
PubChem 4296052
ZINC ZINC000005778537

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