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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL97698
CHEMBL97698
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27N5O4

Additional synonyms for CHEMBL97698 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2nc(nc(N)c2cc1OC)N3CCN(C4CCCCC34)C(=O)c5occc5
Standard InChI InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26 ...
Download InChI
Standard InChI Key XBRXTUGRUXGBPX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL97698

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
437.5 437.2063 3.1 4 106.95 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.24 3.79 1.54 3 32 0.66

Structural Alerts

There are 1 structural alerts for CHEMBL97698. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XBRXTUGRUXGBPX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL97698



BindingDB 50122826
ChEBI 94370
LINCS LSM-5039
PubChem 2894

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