ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094248
CHEMBL2094248
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H11ClF5N3O

Additional synonyms for CHEMBL2094248 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1n[nH]c(c1CC(=O)NCc2ccc(F)c(F)c2Cl)C(F)(F)F
Standard InChI InChI=1S/C14H11ClF5N3O/c1-6-8(13(23-22-6)14(18,19)20)4-10(24 ...
Download InChI
Standard InChI Key CWJZVZGUWJRQLK-UHFFFAOYSA-N

Sources

  • Deposited Supplementary Bioactivity Data

Alternate Forms of Compound in ChEMBL


CHEMBL2094248

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
367.7 367.0511 3.53 4 57.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.99 - 2.97 2.97 2 24 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL2094248. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CWJZVZGUWJRQLK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094248



IBM Patent System B8361B9FF4847DC7BF8665E125FE0664 80FABF7CAE41F9CA697699A5732E56DD
PubChem 57737874
SureChEMBL SCHEMBL3407445
ZINC ZINC000084690352

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