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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL130215
CHEMBL130215
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H33N3O4

Additional synonyms for CHEMBL130215 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)Cc1cccc2ccccc12
Standard InChI InChI=1S/C25H33N3O4/c1-5-20(23(30)25(32)26-6-2)28-24(31)21(1 ...
Download InChI
Standard InChI Key XWPMWIRSEUHFET-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL130215

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
439.6 439.2471 2.51 11 104.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.15 - 4.19 4.19 2 32 0.47

Structural Alerts

There are 8 structural alerts for CHEMBL130215. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XWPMWIRSEUHFET-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL130215



BindingDB 50053827
PubChem 44353589

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