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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117529
CHEMBL117529
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H40NO5P

Additional synonyms for CHEMBL117529 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCC(=O)P(=O)(O)O
Standard InChI InChI=1S/C21H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- ...
Download InChI
Standard InChI Key BXBZKTOVFLATAM-KTKRTIGZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL117529

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
417.5 417.2644 5.23 19 103.7 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 1 6 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.67 - 5.31 .82 0 28 0.15

Structural Alerts

There are 10 structural alerts for CHEMBL117529. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BXBZKTOVFLATAM-KTKRTIGZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117529



BindingDB 50148351
PubChem 10136738
PubChem: Thomson Pharma 15127976
SureChEMBL SCHEMBL13110057
ZINC ZINC000038153243

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