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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308622
CHEMBL1308622
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14BrNO2

Additional synonyms for CHEMBL1308622 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(OCCOc2cccc3cccnc23)cc1
Standard InChI InChI=1S/C17H14BrNO2/c18-14-6-8-15(9-7-14)20-11-12-21-16-5-1 ...
Download InChI
Standard InChI Key KEPHFKKHUVFTPQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308622

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
344.2 343.0208 4.46 5 31.35 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.2 4.01 4.01 3 21 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL1308622. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KEPHFKKHUVFTPQ-UHFFFAOYSA-N
PubChem SID: 22403290

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308622



eMolecules 2155909
Mcule MCULE-2585761394
MolPort MolPort-002-204-568
PubChem 2289161
ZINC ZINC000002991391

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