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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242255
CHEMBL242255
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H28N2O

Additional synonyms for CHEMBL242255 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NC1CCCCC1)NC23CC4CC(CC(C4)C2)C3
Standard InChI InChI=1S/C17H28N2O/c20-16(18-15-4-2-1-3-5-15)19-17-9-12-6-13 ...
Download InChI
Standard InChI Key VESXWSWSGQONHC-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL242255

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
276.4 276.2202 3.59 2 41.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.23 4.23 0 20 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL242255. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VESXWSWSGQONHC-UHFFFAOYSA-N
PubChem SID: 24814731

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242255



BindingDB 25732
Brenda 26646 23557
eMolecules 1957583
IBM Patent System F9A6A16225BF28E2A3B9488D8C01F0E0
Mcule MCULE-6291906995
MolPort MolPort-003-713-177
PubChem 5029871
SureChEMBL SCHEMBL653168
ZINC ZINC000003895072

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