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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL37549
CHEMBL37549
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H18N2O2

Additional synonyms for CHEMBL37549 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2[nH]cc(CCNC(=O)C3CC3)c2c1
Standard InChI InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-1 ...
Download InChI
Standard InChI Key HSOHROOUHRUSJR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL37549

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
258.3 258.1368 2.31 5 54.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.43 1.43 2 19 0.86

Structural Alerts

There are no structural alerts for CHEMBL37549

Compound Cross References

ChemSpider ChemSpider:HSOHROOUHRUSJR-UHFFFAOYSA-N
PubChem SID: 26756616

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL37549



eMolecules 1367771
EPA CompTox Dashboard DTXSID10274391
IBM Patent System 3C7567236333D36FEA4FBC01A7A624AE
Mcule MCULE-1846219540
MolPort MolPort-001-736-388
Nikkaji J481.045G
PubChem 2877
PubChem: Thomson Pharma 14872281
SureChEMBL SCHEMBL4759323
ZINC ZINC000000008253

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