ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13030
CHEMBL13030
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H21NO4

Additional synonyms for CHEMBL13030 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4
Standard InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-1 ...
Download InChI
Standard InChI Key STECJAGHUSJQJN-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL13030

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
303.4 303.1471 0.92 4 62.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.01 .69 -.01 1 22 0.66

Structural Alerts

There are 8 structural alerts for CHEMBL13030. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:STECJAGHUSJQJN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13030



ACToR 64069-63-2
BindingDB 50015720
ChEBI 91541
eMolecules 1883560
IBM Patent System 3B3F5C59115FBACDC24CFABC25CE95B3
LINCS LSM-1330
Mcule MCULE-1606329466
Nikkaji J1.587.795B
NMRShiftDB 10017798
PharmGKB PA451308
PubChem 5184
PubChem: Thomson Pharma 46526029
SureChEMBL SCHEMBL16227

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