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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1813589
CHEMBL1813589
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H36N4O7

Additional synonyms for CHEMBL1813589 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CN(c2ccccc2)C3(CCN(CCCCOc4ccc5CCC(=O)Nc5c4)CC3)C1=O.OC(=O ...
Download SMILES
Standard InChI InChI=1S/C27H34N4O3.C2H2O4/c1-29-20-31(22-7-3-2-4-8-22)27(26 ...
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Standard InChI Key YXMSXMWVHDQMGM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1813589

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
462.6 462.2631 2.96 7 65.12 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.31 3.32 1.47 2 34 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL1813589. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YXMSXMWVHDQMGM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1813589



PubChem 56681924

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