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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL269232
CHEMBL269232
Compound Name RO-054082
ChEMBL Synonyms Ro-05-4082
Max Phase 0
Trade Names
Molecular Formula C16H12ClN3O3

Additional synonyms for CHEMBL269232 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)CN=C(c2ccccc2Cl)c3cc(ccc13)[N+](=O)[O-]
Standard InChI InChI=1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18 ...
Download InChI
Standard InChI Key AZVBJJDUDXZLTM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL269232

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
329.7 329.0567 3.06 2 75.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.55 2.47 2.47 2 23 0.63

Structural Alerts

There are 5 structural alerts for CHEMBL269232. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AZVBJJDUDXZLTM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL269232



ACToR 5527-71-9
BindingDB 50408040
eMolecules 6236848
EPA CompTox Dashboard DTXSID60203777
IBM Patent System AA116DF549C24439920DF585812B49BC
PubChem 528222
PubChem: Drugs of the Future 22395802
PubChem: Thomson Pharma 15372284
SureChEMBL SCHEMBL11063876
ZINC ZINC000013651892

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