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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL106737
CHEMBL106737
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25N5O2

Additional synonyms for CHEMBL106737 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2CCN(CC3CN=C4N3C(=O)Nc5ccccc45)CC2
Standard InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13 ...
Download InChI
Standard InChI Key FUCGAUZSWYLMRK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL106737

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
391.5 391.2008 2.49 4 60.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.73 6.76 2.42 2.21 2 29 0.87

Structural Alerts

There are no structural alerts for CHEMBL106737

Compound Cross References

ChemSpider ChemSpider:FUCGAUZSWYLMRK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL106737



ACToR 149847-87-0
BindingDB 50066109
Nikkaji J737.926I
PubChem 5487531
PubChem: Thomson Pharma 15450152
SureChEMBL SCHEMBL8326424

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