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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL291677
CHEMBL291677
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C41H40N8O5

Additional synonyms for CHEMBL291677 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4ncc[n ...
Download SMILES
Standard InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-1 ...
Download InChI
Standard InChI Key XFNBBSJRWLSLFP-NWJWHWDBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL291677

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
724.8 724.3122 5.02 12 179.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 6 3 13 6 4


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.57 6.28 4.51 4.49 6 54 0.1

Structural Alerts

There are no structural alerts for CHEMBL291677

Compound Cross References

ChemSpider ChemSpider:XFNBBSJRWLSLFP-NWJWHWDBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL291677



BindingDB 160
Brenda 33631
Nikkaji J1.389.210E
PubChem 464704
PubChem: Thomson Pharma 15783778
ZINC ZINC000029556734

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