ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL174543
CHEMBL174543
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H24N2O

Additional synonyms for CHEMBL174543 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC#Cc1cncc(OC[C@@H]2CCCN2C)c1
Standard InChI InChI=1S/C17H24N2O/c1-3-4-5-6-8-15-11-17(13-18-12-15)20-14-1 ...
Download InChI
Standard InChI Key RVAVBFSGDWYYEQ-INIZCTEOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL174543

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
272.4 272.1889 3.74 7 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
- 9.43 3.86 1.88 1 20 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL174543. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RVAVBFSGDWYYEQ-INIZCTEOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL174543



BindingDB 50162982
EPA CompTox Dashboard DTXSID10459186
IBM Patent System E6259164E4CBC1845D2EF382EB4942CE
PubChem 11219510
PubChem: Thomson Pharma 16302537
SureChEMBL SCHEMBL2498453

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