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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46288
CHEMBL46288
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H21Cl2N3O4

Additional synonyms for CHEMBL46288 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nc2cc(Cl)c(cc2c(OCCC3CCCCN3)c1c4cccc(Cl)c4)[N+](=O)[O-]
Standard InChI InChI=1S/C22H21Cl2N3O4/c23-14-5-3-4-13(10-14)20-21(31-9-7-15 ...
Download InChI
Standard InChI Key PFAARKLXCOAHJZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL46288

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
462.3 461.0909 5.73 6 97.52 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.01 5.76 3.27 3 31 0.36

Structural Alerts

There are 4 structural alerts for CHEMBL46288. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PFAARKLXCOAHJZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46288



BindingDB 50090579
PubChem 44292621

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