ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL60733
CHEMBL60733
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H33N5O2

Additional synonyms for CHEMBL60733 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CC2(CCCCCC2)C(=O)N1CCCCN3CCN(CC3)c4ncccn4
Standard InChI InChI=1S/C22H33N5O2/c28-19-18-22(8-3-1-2-4-9-22)20(29)27(19) ...
Download InChI
Standard InChI Key BDAOTIGDMBHTFV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL60733

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
399.5 399.2634 2.48 6 69.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.72 1.87 1.51 1 29 0.54

Structural Alerts

There are 2 structural alerts for CHEMBL60733. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BDAOTIGDMBHTFV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL60733



PubChem 12840714
ZINC ZINC000026156492

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