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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

Structural Alerts

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

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

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



BindinDB 50067424
eMolecules 6843220
IBM Patent System D441A06C1879B5B448FA6EB27DF2376B
IBM Patents US20070299055 US4670433 US4727153 US20050176680 US20050164987
MolPort MolPort-003-983-605
Nikkaji J831.310E
PubChem 5311203
PubChem: Drugs of the Future 12015500
PubChem: Thomson Pharma 14924883 14753727
SureChEMBL SCHEMBL5533646
ZINC ZINC02584032

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