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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

Sources

  • Scientific Literature

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

Structural Alerts

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1628669



BindingDB 86712
eMolecules 29700302
EPA CompTox Dashboard DTXSID60468142
Guide to Pharmacology 4531
MolPort MolPort-023-276-528
Nikkaji J2.738.372F
PubChem 11531745
PubChem: Thomson Pharma 16633786
ZINC ZINC000013831242

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