Not inhibitor of Notum. Compound 23 Fragment 277 IC50 600+/-59 microM. CID:6926352 is the piperazinium ion and CID:2742044 is the piperazinyl
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
UniChem : BIGOTGAMVFQWPQ-UHFFFAOYSA-N || BIGOTGAMVFQWPQ-UHFFFAOYSA-O
IUPHAR :
Wikipedia :
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
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 |