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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1682558
CHEMBL1682558
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22FN5O

Additional synonyms for CHEMBL1682558 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)c2ncn(CCN3CCOCC3)c2c4ccc5[nH]ncc5c4
Standard InChI InChI=1S/C22H22FN5O/c23-19-4-1-16(2-5-19)21-22(17-3-6-20-18( ...
Download InChI
Standard InChI Key RVPSPMYVDLPRIK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1682558

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
391.5 391.1808 3.56 5 58.97 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.58 6.81 2.35 2.21 4 29 0.57

Structural Alerts

There are no structural alerts for CHEMBL1682558

Compound Cross References

ChemSpider ChemSpider:RVPSPMYVDLPRIK-UHFFFAOYSA-N
PubChem SID: 103904550

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1682558



BindingDB 50337383
IBM Patent System 35D481F96BC2DCE1E5DAEE7FB116843C
PubChem 25165481
PubChem: Thomson Pharma 57271227
SureChEMBL SCHEMBL3669992
ZINC ZINC000063298065

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