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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL172156
CHEMBL172156
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H11ClN2O

Additional synonyms for CHEMBL172156 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccccc1OCc2nc3ccccc3[nH]2
Standard InChI InChI=1S/C14H11ClN2O/c15-10-5-1-4-8-13(10)18-9-14-16-11-6-2- ...
Download InChI
Standard InChI Key UIPOKFUXNJLYAO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL172156

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
258.7 258.056 3.8 3 37.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.34 4.79 3.6 3.59 3 18 0.78

Structural Alerts

There are no structural alerts for CHEMBL172156

Compound Cross References

ChemSpider ChemSpider:UIPOKFUXNJLYAO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL172156



BindingDB 50404934
eMolecules 806711
EPA CompTox Dashboard DTXSID80187484
IBM Patent System 467B795C569589B13AF47B2FEA1FCC50
Mcule MCULE-6787608661
MolPort MolPort-000-875-305
Nikkaji J26.636A
PubChem 393987
SureChEMBL SCHEMBL7692504
ZINC ZINC000013219151

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