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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242655
CHEMBL242655
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H40N2O4

Additional synonyms for CHEMBL242655 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
Standard InChI InChI=1S/C22H40N2O4/c1-2-26-8-9-28-11-10-27-7-5-3-4-6-23-21( ...
Download InChI
Standard InChI Key NBKGUPAYHLZPHD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL242655

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
396.6 396.2988 3.49 14 68.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.14 3.14 0 28 0.44

Structural Alerts

There are 5 structural alerts for CHEMBL242655. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NBKGUPAYHLZPHD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242655



BindingDB 25738
Brenda 201293 6295 74979 151349 151346 27467 159710 14998
EPA CompTox Dashboard DTXSID20878622
IBM Patent System 4F4F6CF12BA9F8C54C610C827B454359
PubChem 11280933
PubChem: Thomson Pharma 16367854
SureChEMBL SCHEMBL231301
ZINC ZINC000028710601

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