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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114606
CHEMBL114606
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H34NO5P

Additional synonyms for CHEMBL114606 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
Standard InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13- ...
Download InChI
Standard InChI Key LRFKWQGGENFBFO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL114606

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
387.5 387.2175 4.13 14 122.82 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.73 10.04 2.32 -1.08 1 26 0.28

Structural Alerts

There are 11 structural alerts for CHEMBL114606. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LRFKWQGGENFBFO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114606



BindingDB 23163
Brenda 41582 129843 165754 67076 128897
ChEBI 73420
eMolecules 25037224
EPA CompTox Dashboard DTXSID20432703
Guide to Pharmacology 2924
IBM Patent System 42BBFBB70B62F4B29B8794198E2535A3
MolPort MolPort-044-183-123
Nikkaji J1.739.096A
PubChem 44398069 9908268
PubChem: Drugs of the Future 99431562
PubChem: Thomson Pharma 14878355
SureChEMBL SCHEMBL80475

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