PF-04457845

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Synonyms
Status
Molecule Category Free-form
UNII H4C81M8YYW
EPA CompTox DTXSID00144539

Structure

InChI Key BATCTBJIJJEPHM-UHFFFAOYSA-N
Smiles O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChI
InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20F3N5O2
Molecular Weight 455.44
AlogP 5.39
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 80.24
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Anandamide amidohydrolase inhibitor INHIBITOR ClinicalTrials PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1.8-7.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.8-7.2 - - -
Rattus norvegicus
- 5.7-7.4 - - -

Target Conservation

Protein: Anandamide amidohydrolase
Description: Fatty-acid amide hydrolase 1
Organism : Homo sapiens
O00519 ENSG00000117480

Cross References

Resources Reference
ChEMBL CHEMBL1651534
DrugBank DB12012
FDA SRS H4C81M8YYW
Guide to Pharmacology 6694
PubChem 24771824
SureChEMBL SCHEMBL1010408
ZINC ZINC000066111849
CONTENTS