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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL217037
CHEMBL217037
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H34N8O4

Additional synonyms for CHEMBL217037 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(c4)C#N)[nH]n3)ncnc2cc1OCCCN5CCC ...
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Standard InChI InChI=1S/C30H34N8O4/c1-41-26-15-24-25(16-27(26)42-11-3-8-38- ...
Download InChI
Standard InChI Key RKEDDEYMKFGVCU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL217037

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
570.7 570.2703 3.63 12 161.31 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 1 12 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.9 8.76 2.17 .8 4 42 0.19

Structural Alerts

There are 1 structural alerts for CHEMBL217037. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RKEDDEYMKFGVCU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL217037



BindingDB 26279
IBM Patent System 2919F0B2653E8F39028CEA132A43FE4B
PubChem 16221338
PubChem: Thomson Pharma 24903817
SureChEMBL SCHEMBL4288016
ZINC ZINC000034802989

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