ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1084615
CHEMBL1084615
Compound Name
ChEMBL Synonyms SEN-12333 | WAY-317538
Max Phase 0
Trade Names
Molecular Formula C20H25N3O2

Additional synonyms for CHEMBL1084615 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(CCCCN1CCOCC1)Nc2ccc(cc2)c3cccnc3
Standard InChI InChI=1S/C20H25N3O2/c24-20(5-1-2-11-23-12-14-25-15-13-23)22- ...
Download InChI
Standard InChI Key XCHIZTUBUXZESJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1084615

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
339.4 339.1947 2.04 7 54.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.45 2.16 1.84 2 25 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL1084615. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XCHIZTUBUXZESJ-UHFFFAOYSA-N
Wikipedia WAY-317,538

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1084615



BindingDB 50300802
EPA CompTox Dashboard DTXSID30670437
IBM Patent System 1D19D9C05CD42C83AB0433CDC3F8BCA1
MolPort MolPort-023-277-187
PubChem 45484303
SureChEMBL SCHEMBL676043
ZINC ZINC000043205680

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