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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL95618
CHEMBL95618
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H26N2O

Additional synonyms for CHEMBL95618 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN(CCC)[C@@H]1CCn2ccc(CO)c2C1
Standard InChI InChI=1S/C15H26N2O/c1-3-7-16(8-4-2)14-6-10-17-9-5-13(12-18)1 ...
Download InChI
Standard InChI Key XBHUNPOHYIWVNE-CQSZACIVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL95618

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
250.4 250.2045 2.42 6 28.4 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.19 2.85 1.04 1 18 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL95618. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XBHUNPOHYIWVNE-CQSZACIVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL95618



BindingDB 50105727
PubChem 44329093
ZINC ZINC000013642097

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