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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL141842
CHEMBL141842
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H29NO3

Additional synonyms for CHEMBL141842 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C(=O)OC1CCN(CCc2ccccc2)CC1)(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C27H29NO3/c29-26(27(30,23-12-6-2-7-13-23)24-14-8-3- ...
Download InChI
Standard InChI Key JKIFVAGMHORRSW-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL141842

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
415.5 415.2147 4.17 7 49.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.29 7.9 4.3 3.68 3 31 0.59

Structural Alerts

There are 3 structural alerts for CHEMBL141842. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JKIFVAGMHORRSW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL141842



BindingDB 50094484
Nikkaji J1.446.160D
PubChem 15636672
ZINC ZINC000013835332

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