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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2205426
CHEMBL2205426
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H22N6O2

Additional synonyms for CHEMBL2205426 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NC1=C(Nc2ccnc(Nc3ccc(cc3)c4ccncc4)n2)C(=O)C1=O
Standard InChI InChI=1S/C23H22N6O2/c1-23(2,3)29-19-18(20(30)21(19)31)27-17- ...
Download InChI
Standard InChI Key NDIUYMHNCUTVGE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2205426

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
414.5 414.1804 2.68 7 108.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.92 3.51 3.5 3 31 0.51

Structural Alerts

There are 5 structural alerts for CHEMBL2205426. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDIUYMHNCUTVGE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2205426



BindingDB 50402020
IBM Patent System ED24922F2E55F87240C4DDB2BEF89BBB
PubChem 71455860
PubChem: Thomson Pharma 163526683
SureChEMBL SCHEMBL1927076
ZINC ZINC000101595683

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