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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2163950
CHEMBL2163950
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H26N2O3

Additional synonyms for CHEMBL2163950 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NC1CCCCCC1)C2=CN3C(COc4cccc(C2=O)c34)c5ccccc5
Standard InChI InChI=1S/C25H26N2O3/c28-24-19-13-8-14-22-23(19)27(21(16-30-2 ...
Download InChI
Standard InChI Key SPCANSRMNWNAPX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2163950

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
402.5 402.1943 4.44 3 60.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.03 - 3.12 3.12 3 30 0.66

Structural Alerts

There are 2 structural alerts for CHEMBL2163950. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SPCANSRMNWNAPX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2163950



BindingDB 50395178
PubChem 60195573
PubChem: Thomson Pharma 144201969

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