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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL439766
CHEMBL439766
Compound Name
ChEMBL Synonyms A-98593
Max Phase 0
Trade Names
Molecular Formula C9H11ClN2O

Additional synonyms for CHEMBL439766 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(OC[C@@H]2CCN2)cn1
Standard InChI InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2, ...
Download InChI
Standard InChI Key MKTAGSRKQIGEBH-ZETCQYMHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL439766

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
198.7 198.056 1.48 3 34.15 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.05 1.18 -1.33 1 13 0.75

Structural Alerts

There are 5 structural alerts for CHEMBL439766. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MKTAGSRKQIGEBH-ZETCQYMHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL439766



BindingDB 50062639
IBM Patent System 5FDA62A9257C37165EB5260A70A7A1A1
Nikkaji J921.463A
PubChem 9815575
PubChem: Thomson Pharma 14773071
SureChEMBL SCHEMBL677444
ZINC ZINC000000007009

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