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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245800
CHEMBL245800
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H22N4

Additional synonyms for CHEMBL245800 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCc1ccc(cc1)c2ccc3ncc(C#N)c(N[C@@H]4C[C@H]4c5ccccc5)c3c2
Standard InChI InChI=1S/C26H22N4/c27-14-17-6-8-18(9-7-17)20-10-11-24-23(12- ...
Download InChI
Standard InChI Key XZLGYNGUWUQCLQ-WIOPSUGQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245800

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
390.5 390.1844 5.2 5 74.73 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 4 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.01 5.01 3.35 4 30 0.49

Structural Alerts

There are no structural alerts for CHEMBL245800

Compound Cross References

ChemSpider ChemSpider:XZLGYNGUWUQCLQ-WIOPSUGQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245800



BindingDB 50221522
PubChem 44442742
ZINC ZINC000028952934

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