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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114584
CHEMBL114584
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H36NO4P

Additional synonyms for CHEMBL114584 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCc1ccc(CCC(N)(CO)CCP(=O)(O)O)cc1
Standard InChI InChI=1S/C20H36NO4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13- ...
Download InChI
Standard InChI Key XDSPSYJWGHPIAZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL114584

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
385.5 385.2382 4.04 14 113.59 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.22 9.63 3.97 1.33 1 26 0.29

Structural Alerts

There are 9 structural alerts for CHEMBL114584. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XDSPSYJWGHPIAZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114584



BindingDB 50147706
IBM Patent System 72D151C1A8BD088C5FFE44E2167FA1B5
PubChem 10271422
PubChem: Thomson Pharma 15276357
SureChEMBL SCHEMBL6130113

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