ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1628669
CHEMBL1628669
Compound Name
ChEMBL Synonyms WAY-213613
Max Phase 0
Trade Names
Molecular Formula C16H13BrF2N2O4

Additional synonyms for CHEMBL1628669 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
Standard InChI InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3- ...
Download InChI
Standard InChI Key BNYDDAAZMBUFRG-ZDUSSCGKSA-N

Structural Alerts

There are 4 structural alerts for CHEMBL1628669. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1628669

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
415.2 414.0027 0.09 6 101.65 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.38 8.27 1.83 -.76 2 25 0.58

Compound Cross References

ChemSpider ChemSpider:BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Wikipedia WAY-213,613

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1628669



BindinDB 86712
eMolecules 29700302
Guide to Pharmacology 4531
Nikkaji J2.738.372F
PubChem 11531745
PubChem: Thomson Pharma 16633786
ZINC ZINC13831242

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