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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1290177
CHEMBL1290177
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13ClN2O

Additional synonyms for CHEMBL1290177 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(CNc2ccnc3oc4ccccc4c23)cc1
Standard InChI InChI=1S/C18H13ClN2O/c19-13-7-5-12(6-8-13)11-21-15-9-10-20-1 ...
Download InChI
Standard InChI Key UAKYYEQJRKJUBT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1290177

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
308.8 308.0716 5.25 3 38.06 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.79 4.83 4.73 4 22 0.56

Structural Alerts

There are no structural alerts for CHEMBL1290177

Compound Cross References

ChemSpider ChemSpider:UAKYYEQJRKJUBT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1290177



BindingDB 50331613
PubChem 50908680
PubChem: Thomson Pharma 111327420
ZINC ZINC000064559058

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