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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL391321
CHEMBL391321
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H22FN7O

Additional synonyms for CHEMBL391321 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCNCc1ccn2ncnc(Nc3ccc4c(cnn4Cc5cccc(F)c5)c3)c12
Standard InChI InChI=1S/C23H22FN7O/c24-19-3-1-2-16(10-19)14-31-21-5-4-20(11 ...
Download InChI
Standard InChI Key OYULNTIUXDXAGV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL391321

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
431.5 431.187 3.09 8 92.3 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
- 7.83 2.37 1.77 5 32 0.33

Structural Alerts

There are 1 structural alerts for CHEMBL391321. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OYULNTIUXDXAGV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL391321



BindingDB 50208412
IBM Patent System 1DB1026FB96EA73AE3BEB4EF167E3732
PubChem 10159833
PubChem: Thomson Pharma 15152987
SureChEMBL SCHEMBL2443036
ZINC ZINC000028817117

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