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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL410417
CHEMBL410417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H25N7O

Additional synonyms for CHEMBL410417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1nc2c(C)cc(C)nc2n1Cc3ccc4C(=Cc5ccccc5Oc4c3)c6nnn[nH]6
Standard InChI InChI=1S/C27H25N7O/c1-4-7-24-29-25-16(2)12-17(3)28-27(25)34( ...
Download InChI
Standard InChI Key XDUBODQCSFQUQE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL410417

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
463.6 463.2121 5.26 5 94.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 1 8 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.48 6.29 4.83 2.86 5 35 0.37

Structural Alerts

There are 1 structural alerts for CHEMBL410417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XDUBODQCSFQUQE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL410417



BindingDB 50031955
Nikkaji J687.258A
PubChem 11754146
PubChem: Thomson Pharma 16861834
ZINC ZINC000013742176

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