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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2163577
CHEMBL2163577
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H26N2O3

Additional synonyms for CHEMBL2163577 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H]1COc2cccc3C(=O)C(=CN1c23)C(=O)NC4CCCCCC4
Standard InChI InChI=1S/C21H26N2O3/c1-2-15-13-26-18-11-7-10-16-19(18)23(15) ...
Download InChI
Standard InChI Key JDKSZSKJOBLXNT-OAHLLOKOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2163577

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
354.5 354.1943 3.8 3 60.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.08 - 2.59 2.59 2 26 0.85

Structural Alerts

There are 2 structural alerts for CHEMBL2163577. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JDKSZSKJOBLXNT-OAHLLOKOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2163577



BindingDB 50395144
PubChem 60194855
PubChem: Thomson Pharma 144201148
ZINC ZINC000095552753

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