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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL193016
CHEMBL193016
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H14N2O2

Additional synonyms for CHEMBL193016 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1
Standard InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H ...
Download InChI
Standard InChI Key TYAGAVRSOFABFO-VIFPVBQESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL193016

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
182.2 182.1055 0.23 0 41.57 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.41 9.47 -.74 -2.71 0 13 0.58

Structural Alerts

There are no structural alerts for CHEMBL193016

Compound Cross References

ChemSpider ChemSpider:TYAGAVRSOFABFO-VIFPVBQESA-N
Wikipedia AR-R17779

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL193016



BindingDB 50164613
EPA CompTox Dashboard DTXSID60415499
IBM Patent System 5B96EB1EE7074B7EE967F15F94237E9C
Nikkaji J1.446.405K
PubChem 5310971
PubChem: Drugs of the Future 26683769
PubChem: Thomson Pharma 15147357 15661950
SureChEMBL SCHEMBL676252
ZINC ZINC000000007403

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