N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide

Not a true inhibitor of Notum, Fragment-106 compound 8. derivative of N-Acetylserotonin where hydroxy is replaced by fluor, related to melatonin, fragment hit with poor inhibition IC50 37200 nM compound 14 in Zhao et al 2021

General

Type : Derivative of Tryptamine, Indole, Not AlphaBeta Hydrolase target

Chemical_Nomenclature : N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide

Canonical SMILES : CC(=O)NCCC1=CNC2=C1C=C(C=C2)F

InChI : InChI=1S\/C12H13FN2O\/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12\/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)

InChIKey : UDLASALUJLTGJV-UHFFFAOYSA-N

Other name(s) : ZINC77351  ||  CHEMBL284521  ||  SCHEMBL4512654  ||  compound 8  ||  Fragment-106


MW : 220.24

Formula : C12H13FN2O

CAS_number : 2806-01-1

PubChem : 699127

UniChem : UDLASALUJLTGJV-UHFFFAOYSA-N

Target

Families : N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide ligand of proteins in family
Pectinacetylesterase-Notum

Structure :
6TR7

Protein :
human-NOTUM

References (3)

Title : Structural Analysis and Development of Notum Fragment Screening Hits - Zhao_2022_ACS.Chem.Neurosci_13_2060
Author(s) : Zhao Y , Mahy W , Willis NJ , Woodward HL , Steadman D , Bayle ED , Atkinson BN , Sipthorp J , Vecchia L , Ruza RR , Harlos K , Jeganathan F , Constantinou S , Costa A , Kjaer S , Bictash M , Salinas PC , Whiting P , Vincent JP , Fish PV , Jones EY
Ref : ACS Chem Neurosci , 13 :2060 , 2022
Abstract :
PubMedSearch : Zhao_2022_ACS.Chem.Neurosci_13_2060
PubMedID: 35731924
Gene_locus related to this paper: human-NOTUM

Title : Small-molecule inhibitors of carboxylesterase Notum - Zhao_2021_Future.Med.Chem__
Author(s) : Zhao Y , Jolly S , Benvegnu S , Jones EY , Fish PV
Ref : Future Med Chem , : , 2021
Abstract :
PubMedSearch : Zhao_2021_Future.Med.Chem__
PubMedID: 33882714
Gene_locus related to this paper: human-NOTUM

Title : Structural characterisation of melatonin as an inhibitor of the Wnt deacylase Notum - Zhao_2019_J.Pineal.Res__e12630
Author(s) : Zhao Y , Ren J , Hillier J , Jones M , Lu W , Jones EY
Ref : J Pineal Res , :e12630 , 2019
Abstract :
PubMedSearch : Zhao_2019_J.Pineal.Res__e12630
PubMedID: 31876313
Gene_locus related to this paper: human-NOTUM