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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL9751
CHEMBL9751
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23NO3

Additional synonyms for CHEMBL9751 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
Standard InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16 ...
Download InChI
Standard InChI Key RKUNBYITZUJHSG-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL9751

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
289.4 289.1678 1.93 4 49.77 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.98 1.38 -1.09 1 21 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL9751. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RKUNBYITZUJHSG-UHFFFAOYSA-N
PubChem SID: 174006886 SID: 26748084 SID: 26755245 SID: 50106365 SID: 90341220 SID: 90341704

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL9751



ACToR 51-55-8 620-61-1 101-31-5
BindingDB 86231
ChEBI 104243
eMolecules 732783
IBM Patent System D0B579508739BFECDB21FB375524C959 752F9273BF4AE5D3126820D4F08AFE63
LINCS LSM-15608
Mcule MCULE-9094179165
Metabolights MTBLC104243
Nikkaji J23.935F J721.767F
NMRShiftDB 10008977
PubChem 3661
PubChem: Thomson Pharma 14922458
SureChEMBL SCHEMBL2813

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