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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL258896
CHEMBL258896
Compound Name
ChEMBL Synonyms XR-9504
Max Phase 0
Trade Names
Molecular Formula C34H35N3O4

Additional synonyms for CHEMBL258896 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)c5ccc(C)cc5)cc3)Cc2cc ...
Download SMILES
Standard InChI InChI=1S/C34H35N3O4/c1-23-8-12-25(13-9-23)33(38)36-30-7-5-4- ...
Download InChI
Standard InChI Key YKXTXQJFMGBJLD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL258896

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
549.7 549.2628 5.91 9 79.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13 7.79 5.54 5 4 41 0.27

Structural Alerts

There are no structural alerts for CHEMBL258896

Compound Cross References

ChemSpider ChemSpider:YKXTXQJFMGBJLD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL258896



BindingDB 50375812
IBM Patent System EC672E3B14DCB00AB6A7599BD1D20B28
PubChem 22004473
SureChEMBL SCHEMBL7168501
ZINC ZINC000029063238

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