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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2096867
CHEMBL2096867
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13ClFN3S

Additional synonyms for CHEMBL2096867 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=S)N1N=C(C[C@H]1c2ccc(Cl)cc2)c3ccc(F)cc3
Standard InChI InChI=1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15) ...
Download InChI
Standard InChI Key MRHSLKWFXGABPK-HNNXBMFYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2096867

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
333.8 333.0503 3.87 2 41.62 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.28 2.75 2.75 2 22 0.85

Structural Alerts

There are 4 structural alerts for CHEMBL2096867. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MRHSLKWFXGABPK-HNNXBMFYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2096867



BindingDB 11016
PubChem 11674394
PubChem: Thomson Pharma 16778392

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