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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL258717
CHEMBL258717
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H31N3O3

Additional synonyms for CHEMBL258717 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5 ...
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Standard InChI InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22( ...
Download InChI
Standard InChI Key NDEOTZXSBKCQLS-RMTZWNOUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL258717

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
433.5 433.2365 2.95 6 69.06 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.65 8.7 3.34 1.92 2 32 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL258717. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDEOTZXSBKCQLS-RMTZWNOUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL258717



BindingDB 50208574
Brenda 62507
IBM Patent System 661E00552F77B8D8CADE6C6ED5378D58
Nikkaji J2.968.675K
PDBe E5S
PubChem 44450555
SureChEMBL SCHEMBL6376421
ZINC ZINC000029055810

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