ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2177668
CHEMBL2177668
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H15F3O5

Additional synonyms for CHEMBL2177668 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(C(CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(=O)O
Standard InChI InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-1 ...
Download InChI
Standard InChI Key MLJPLHGJBUWCBA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2177668

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
380.3 380.0872 3.85 7 91.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.93 - 2.01 -2.69 2 27 0.56

Structural Alerts

There are 4 structural alerts for CHEMBL2177668. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLJPLHGJBUWCBA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2177668



BindingDB 50399646
IBM Patent System 19C20F94680C3D728253D55E74BC97E7
Nikkaji J3.210.984E
PubChem 66760004
PubChem: Thomson Pharma 163542002
SureChEMBL SCHEMBL658661

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