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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2079591
CHEMBL2079591
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H18ClNO2

Additional synonyms for CHEMBL2079591 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c2ccc(Cl)cc2
Standard InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5- ...
Download InChI
Standard InChI Key GDFVYUDIAQQDTA-CHWSQXEVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2079591

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
267.8 267.1026 2.73 3 29.54 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.7 1.73 1.26 1 18 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL2079591. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GDFVYUDIAQQDTA-CHWSQXEVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2079591



BindingDB 86699
Nikkaji J964.698A J1.373.928E
PubChem 10355644
PubChem: Thomson Pharma 15368214
SureChEMBL SCHEMBL7086274
ZINC ZINC000013475011

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