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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL179949
CHEMBL179949
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H33N3O4

Additional synonyms for CHEMBL179949 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)OC(=O)NC1(CCc2ccccc2C1)C(=O)Nc3ccc(cc3)N4CCOCC4
Standard InChI InChI=1S/C26H33N3O4/c1-25(2,3)33-24(31)28-26(13-12-19-6-4-5- ...
Download InChI
Standard InChI Key VBTDCFSIEVUCJQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL179949

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
451.6 451.2471 3.91 4 79.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.75 5.62 3.91 3.89 2 33 0.74

Structural Alerts

There are 4 structural alerts for CHEMBL179949. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VBTDCFSIEVUCJQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL179949



PubChem 44391383

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