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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL179531
CHEMBL179531
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H23BrFN3O2

Additional synonyms for CHEMBL179531 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3ccccc3Br)c4ccccc4F
Standard InChI InChI=1S/C26H23BrFN3O2/c1-17-24(20-12-6-8-14-22(20)28)25(32) ...
Download InChI
Standard InChI Key OYALGIIVXJYVSL-QHCPKHFHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL179531

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
508.4 507.0958 4.64 6 70.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.49 6.12 5 4 33 0.41

Structural Alerts

There are 2 structural alerts for CHEMBL179531. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OYALGIIVXJYVSL-QHCPKHFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL179531



BindingDB 50162030
PubChem 11490509
ZINC ZINC000013609698

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