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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL185899
CHEMBL185899
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H31N3O3

Additional synonyms for CHEMBL185899 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2[nH]cc(CCCCN3CCN(CC3)c4ccc(OC(=O)C)cc4)c2c1
Standard InChI InChI=1S/C25H31N3O3/c1-19(29)31-22-8-6-21(7-9-22)28-15-13-27 ...
Download InChI
Standard InChI Key FCBAMQJWCNMMEU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL185899

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
421.5 421.2365 4.25 8 57.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.97 3.22 2.84 3 31 0.33

Structural Alerts

There are 4 structural alerts for CHEMBL185899. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FCBAMQJWCNMMEU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL185899



BindingDB 50151972
PubChem 44396358
ZINC ZINC000013582389

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