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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2443006
CHEMBL2443006
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H34FN5O4

Additional synonyms for CHEMBL2443006 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2CCN(Cc3cn(nn3)c4ccc(OCCOCCOCCF)cc4)CC2
Standard InChI InChI=1S/C26H34FN5O4/c1-33-26-5-3-2-4-25(26)31-13-11-30(12-1 ...
Download InChI
Standard InChI Key NJTHDWRTKWUXOY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2443006

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
499.6 499.2595 2.98 14 74.11 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 0 9 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.56 2.26 2.15 3 36 0.31

Structural Alerts

There are 7 structural alerts for CHEMBL2443006. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NJTHDWRTKWUXOY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2443006



BindingDB 50442750
PubChem 72545239
ZINC ZINC000096286421

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