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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL84149
CHEMBL84149
Compound Name
ChEMBL Synonyms A-84543
Max Phase 0
Trade Names
Molecular Formula C11H16N2O

Additional synonyms for CHEMBL84149 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC[C@H]1COc2cccnc2
Standard InChI InChI=1S/C11H16N2O/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11/h ...
Download InChI
Standard InChI Key MVLJPWPLDPHKST-JTQLQIEISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL84149

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
192.3 192.1263 1.55 3 25.36 BASE


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
- 9.5 1.21 -.84 1 14 0.73

Structural Alerts

There are no structural alerts for CHEMBL84149

Compound Cross References

ChemSpider ChemSpider:MVLJPWPLDPHKST-JTQLQIEISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL84149



BindingDB 50049756
EPA CompTox Dashboard DTXSID00430767
IBM Patent System F5BF4912E95E0B3CC9A1B3D6388C3B11
Nikkaji J720.812J
PubChem 9794141
PubChem: Thomson Pharma 14748542
SureChEMBL SCHEMBL676032
ZINC ZINC000003805141

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