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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL562551
CHEMBL562551
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H11ClN2O2

Additional synonyms for CHEMBL562551 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(NC(=O)c2ccccn2)ccc1Cl
Standard InChI InChI=1S/C13H11ClN2O2/c1-18-12-8-9(5-6-10(12)14)16-13(17)11- ...
Download InChI
Standard InChI Key ARYUXFNGXHNNDM-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL562551

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
262.7 262.0509 3 3 51.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.57 2.31 2.26 2.26 2 18 0.93

Structural Alerts

There are no structural alerts for CHEMBL562551

Compound Cross References

ChemSpider ChemSpider:ARYUXFNGXHNNDM-UHFFFAOYSA-N
PubChem SID: 85240643

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL562551



BindingDB 50293721
eMolecules 31206161
EPA CompTox Dashboard DTXSID00657816
Guide to Pharmacology 3956
Mcule MCULE-6222896070
MolPort MolPort-023-276-904
Nikkaji J3.215.005E
PubChem 44191096
PubChem: Thomson Pharma 85186890
Selleck vu-0361737
SureChEMBL SCHEMBL15929735
ZINC ZINC000043122151

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