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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117860
CHEMBL117860
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H43NO8P2

Additional synonyms for CHEMBL117860 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O
Standard InChI InChI=1S/C21H43NO8P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16 ...
Download InChI
Standard InChI Key YJTIRCNWZUWHDJ-KTKRTIGZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL117860

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
499.5 499.2464 4.53 20 164.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 6 1 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.81 - 6.71 1.34 0 32 0.08

Structural Alerts

There are 12 structural alerts for CHEMBL117860. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YJTIRCNWZUWHDJ-KTKRTIGZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117860



BindingDB 50148353
PubChem 44343867
SureChEMBL SCHEMBL13110070
ZINC ZINC000043356627

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