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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL111968
CHEMBL111968
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H40N4O4

Additional synonyms for CHEMBL111968 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC1=NC2(CCN(CC2)C(=O)C(N)C(C)CC)C(=O)N1Cc3ccc(cc3)c4ccccc ...
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Standard InChI InChI=1S/C31H40N4O4/c1-4-6-11-26-33-31(16-18-34(19-17-31)28( ...
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Standard InChI Key PNKULEYXNOVYIS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL111968

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
532.7 532.305 4.72 10 116.3 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 8 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.85 9.09 4.73 2.2 2 39 0.46

Structural Alerts

There are no structural alerts for CHEMBL111968

Compound Cross References

ChemSpider ChemSpider:PNKULEYXNOVYIS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL111968



BindingDB 50042254
PubChem 44341488

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