ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1682557
CHEMBL1682557
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H20FN5

Additional synonyms for CHEMBL1682557 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCn1cnc(c2ccc(F)cc2)c1c3ccc4[nH]ncc4c3
Standard InChI InChI=1S/C20H20FN5/c1-25(2)9-10-26-13-22-19(14-3-6-17(21)7-4 ...
Download InChI
Standard InChI Key BMFRTFUXTDHARJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1682557

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
349.4 349.1703 3.79 5 49.74 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.57 9.03 2.75 .51 4 26 0.6

Structural Alerts

There are no structural alerts for CHEMBL1682557

Compound Cross References

ChemSpider ChemSpider:BMFRTFUXTDHARJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1682557



BindingDB 50337382
IBM Patent System 8C7C131D8C3B1FD8E4841278722EA292
PubChem 25165279
PubChem: Thomson Pharma 57271030
SureChEMBL SCHEMBL3670894
ZINC ZINC000066073644

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