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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL589163
CHEMBL589163
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H27N3O

Additional synonyms for CHEMBL589163 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=NC(C2CCCCC2)(C3CCCCC3)C1=O)N
Standard InChI InChI=1S/C16H27N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-1 ...
Download InChI
Standard InChI Key IAMIFCZOYVOTFD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL589163

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
277.4 277.2154 2.67 2 58.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.67 2.84 2.39 0 20 0.84

Structural Alerts

There are no structural alerts for CHEMBL589163

Compound Cross References

ChemSpider ChemSpider:IAMIFCZOYVOTFD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL589163



BindingDB 50305483
IBM Patent System 06B8FB9C3B93C6EBFE7C3884C385112F
PubChem 46225190
SureChEMBL SCHEMBL7531315
ZINC ZINC000045337578

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