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Fragment-277

Not inhibitor of Notum. Compound 23 Fragment 277 IC50 600+/-59 microM. CID:6926352 is the piperazinium ion and CID:2742044 is the piperazinyl

General

Type : Fragment inhibitor of Notum,Piperazine,Cyanide

Chemical_Nomenclature : 2-[4-(3-chlorophenyl)piperazin-1-yl]acetonitrile

Canonical SMILES : C1CN(CCN1CC#N)C2=CC(=CC=C2)Cl || C1CN(CC[NH+]1CC#N)C2=CC(=CC=C2)Cl

InChI : InChI=1S\/C12H14ClN3\/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16\/h1-3,10H,5-9H2 || InChI=1S\/C12H14ClN3\/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16\/h1-3,10H,5-9H2\/p+1

InChIKey : BIGOTGAMVFQWPQ-UHFFFAOYSA-N || BIGOTGAMVFQWPQ-UHFFFAOYSA-O

Other name(s) : Fragment 277,compound 23,A6Z,2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile,2-[4-(3-chlorophenyl)piperazin-1-yl]acetonitrile,ZINC19518213,Maybridge3_007013

MW : 236.72 || 235.71

Formula : C12H15ClN3+ || C12H14ClN3

CAS_number : 25178-91-0

PubChem : 6926352, 2742044

UniChem : BIGOTGAMVFQWPQ-UHFFFAOYSA-N || BIGOTGAMVFQWPQ-UHFFFAOYSA-O

IUPHAR :

Wikipedia :

Target

Families : Fragment-277 ligand of proteins in family: Pectinacetylesterase-Notum

Stucture : 7B8Z Structure of the human Wnt deacylase Notum in complex with fragment 277

Protein : human-NOTUM

References (1)

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 : Zhao_2022_ACS.Chem.Neurosci_13_2060
ESTHER : Zhao_2022_ACS.Chem.Neurosci_13_2060
PubMedSearch : Zhao_2022_ACS.Chem.Neurosci_13_2060
PubMedID: 35731924
Gene_locus related to this paper: human-NOTUM