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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2031746
CHEMBL2031746
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H23N3O

Additional synonyms for CHEMBL2031746 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1N(CCN2CCCC2)CCc3cc(ccc13)c4cccc(c4)C#N
Standard InChI InChI=1S/C22H23N3O/c23-16-17-4-3-5-18(14-17)19-6-7-21-20(15- ...
Download InChI
Standard InChI Key GAWGFYBLRGTQOO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2031746

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
345.5 345.1841 3.32 4 47.34 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.06 1.95 .36 2 26 0.85

Structural Alerts

There are no structural alerts for CHEMBL2031746

Compound Cross References

ChemSpider ChemSpider:GAWGFYBLRGTQOO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2031746



BindingDB 50383123
IBM Patent System D2A2B2D924C3126B8C6D182F039C8A68
PubChem 25217639
PubChem: Thomson Pharma 57559303
SureChEMBL SCHEMBL3649869
ZINC ZINC000059113343

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