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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312265
CHEMBL312265
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H18BrN2O2P

Additional synonyms for CHEMBL312265 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COP(=O)(N1CCCC(=N1)c2ccc(Br)cc2)c3ccccc3
Standard InChI InChI=1S/C17H18BrN2O2P/c1-22-23(21,16-6-3-2-4-7-16)20-13-5-8 ...
Download InChI
Standard InChI Key AGSFJHZEIWPCIQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL312265

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
393.2 392.0289 4.41 4 41.9 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.35 3.02 3.02 2 23 0.72

Structural Alerts

There are 6 structural alerts for CHEMBL312265. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AGSFJHZEIWPCIQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312265



Nikkaji J1.159.868D
PubChem 10715569
PubChem: Thomson Pharma 15750725

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