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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL175639
CHEMBL175639
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H32N2O2

Additional synonyms for CHEMBL175639 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC[C@H]1COc2cncc(c2)C#CCCCCCCCCO
Standard InChI InChI=1S/C21H32N2O2/c1-23-13-10-12-20(23)18-25-21-15-19(16-2 ...
Download InChI
Standard InChI Key ZTPUIOSCXSOSPV-FQEVSTJZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL175639

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
344.5 344.2464 4.34 12 45.59 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
- 9.44 3.99 2.01 1 25 0.45

Structural Alerts

There are 8 structural alerts for CHEMBL175639. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZTPUIOSCXSOSPV-FQEVSTJZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL175639



BindingDB 50162989
EPA CompTox Dashboard DTXSID70466336
IBM Patent System 4C5A806B3128E45CE726A143441EE0E6
PubChem 11450783
PubChem: Thomson Pharma 16549747
SureChEMBL SCHEMBL2503389

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