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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46075
CHEMBL46075
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H32FN5O2

Additional synonyms for CHEMBL46075 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CCCN1C(=O)CC2(CCCC2)CC1=O)N3CCN(CC3)c4ncc(F)cn4
Standard InChI InChI=1S/C22H32FN5O2/c1-17(26-9-11-27(12-10-26)21-24-15-18(2 ...
Download InChI
Standard InChI Key QTYUMFOXZMRCLF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL46075

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
417.5 417.254 2.62 6 69.64 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.78 2.42 2.19 1 30 0.66

Structural Alerts

There are 3 structural alerts for CHEMBL46075. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QTYUMFOXZMRCLF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46075



BindingDB 50142643
PubChem 44292309

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