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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL52030
CHEMBL52030
Compound Name
ChEMBL Synonyms L-655708 | NCGC00025115-02
Max Phase 0
Trade Names
Molecular Formula C18H19N3O4

Additional synonyms for CHEMBL52030 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(OC)ccc24
Standard InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22 ...
Download InChI
Standard InChI Key YKYOQIXTECBVBB-AWEZNQCLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL52030

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
341.4 341.1376 1.96 4 73.66 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.5 3.09 3.09 2 25 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL52030. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YKYOQIXTECBVBB-AWEZNQCLSA-N
PubChem SID: 50104816 SID: 50104817 SID: 90340925
Wikipedia L-655,708

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL52030



BindingDB 50067424
eMolecules 6843220
IBM Patent System D441A06C1879B5B448FA6EB27DF2376B
MolPort MolPort-003-983-605
Nikkaji J831.310E
PubChem 5311203
PubChem: Drugs of the Future 12015500
PubChem: Thomson Pharma 14753727 14924883
SureChEMBL SCHEMBL5533646
ZINC ZINC000002584032

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