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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1416006
CHEMBL1416006
Compound Name EVOXINE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H21NO6

Additional synonyms for CHEMBL1416006 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12
Standard InChI InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12) ...
Download InChI
Standard InChI Key FGANMDNHTVJAHL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1416006

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
347.4 347.1369 2.51 6 94.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.73 6.98 1.72 1.58 3 25 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL1416006. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FGANMDNHTVJAHL-UHFFFAOYSA-N
PubChem SID: 26747198 SID: 399762 SID: 50105212 SID: 7972624

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1416006



ChEBI 4952
eMolecules 735258
IBM Patent System 59D0FE5FF09B29EF9FB95F5114E49D23
KEGG Ligand C10670
LINCS LSM-26039
Mcule MCULE-3132893909
MolPort MolPort-002-507-400
Nikkaji J11.707B J1.620.200B
NMRShiftDB 4206
PubChem 73416
PubChem: Thomson Pharma 92761952
SureChEMBL SCHEMBL10200371

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