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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1946646
CHEMBL1946646
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H27F2N7

Additional synonyms for CHEMBL1946646 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cccc4F)n(C5CCCC5)c3n2
Standard InChI InChI=1S/C22H27F2N7/c23-16-6-3-7-17(24)19(16)29-22-28-18-12- ...
Download InChI
Standard InChI Key JSDUDTFXRSCOHV-HDJSIYSDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1946646

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
427.5 427.2296 4.54 5 93.68 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.42 2.65 0 3 31 0.55

Structural Alerts

There are no structural alerts for CHEMBL1946646

Compound Cross References

ChemSpider ChemSpider:JSDUDTFXRSCOHV-HDJSIYSDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1946646



BindingDB 50363465
IBM Patent System 32E978F211FEC6B8FF5069D3B1BA2778
SureChEMBL SCHEMBL8081165

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