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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1554558
CHEMBL1554558
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H26N2O5

Additional synonyms for CHEMBL1554558 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1CCN(CC1)C(=O)COC(=O)c2ccc3[nH]c4CCCCc4c3c2
Standard InChI InChI=1S/C22H26N2O5/c1-28-21(26)14-8-10-24(11-9-14)20(25)13- ...
Download InChI
Standard InChI Key PTPMXMXWPZBLMO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1554558

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
398.5 398.1842 2.62 4 88.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.2 2.2 2 29 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL1554558. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PTPMXMXWPZBLMO-UHFFFAOYSA-N
PubChem SID: 56316880

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1554558



eMolecules 18879403
Mcule MCULE-9150990301
MolPort MolPort-009-247-354
PubChem 7404399
ZINC ZINC000004890122

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