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
UniChem : BIGOTGAMVFQWPQ-UHFFFAOYSA-N, BIGOTGAMVFQWPQ-UHFFFAOYSA-O
Target
Families : Fragment-277 ligand of proteins in family
Pectinacetylesterase-Notum
Structure :
7B8Z
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 : |
| PubMedSearch : Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| PubMedID: 35731924 |
| Gene_locus related to this paper: human-NOTUM |