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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL39404
CHEMBL39404
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H33N2O5P

Additional synonyms for CHEMBL39404 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(CCc1ccccc1)P(=O)(O)CC(Cc2ccccc2)C(=O)NC(Cc3ccccc3)C(=O)O
Standard InChI InChI=1S/C28H33N2O5P/c29-26(17-16-21-10-4-1-5-11-21)36(34,35 ...
Download InChI
Standard InChI Key JTAAVCLLJKZKRA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL39404

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
508.6 508.2127 3.85 13 129.72 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 1 7 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.16 9.29 2.36 -1.15 3 36 0.26

Structural Alerts

There are 3 structural alerts for CHEMBL39404. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JTAAVCLLJKZKRA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL39404



PubChem 10481376
PubChem: Thomson Pharma 15505281

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