Cpd-6-8AI7
IC50 hBCHE 1.76 +/- 0.04 nM hACHE 558.6 +/6 98.7 nM. Gives the leaving group M8X in the structure: 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol; Formula C19H28N2O; MW 300.438; SMILES CN(CCC1CCCCCC1)Cc2c[nH]c3c2cccc3O; InChI InChI=1S/C19H28N2O/c1-21(12-11-15-7-4-2-3-5-8-15)14-16-13-20-19-17(16)9-6-10-18(19)22/h6,9-10,13,15,20,22H,2-5,7-8,11-12,14H2,1H3; InChIKey MNMQAHKGWMLPCY-UHFFFAOYSA-N; CID 166513893
General
Type : Carbamate, Indole, Cycloheptyl, Derivative of Tryptophan
Chemical_Nomenclature : 3-(((2-Cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl dimethylcarbamate
Canonical SMILES : C12=[C][C]=[C]C(=C1[N][C]=C2C[N+](CC[C]3CCCCCC3)[C])OC(=O)N([C])[C]
InChI : InChI=1S\/C22H33N3O2\/c1-24(2)22(26)27-20-12-8-11-19-18(15-23-21(19)20)16-25(3)14-13-17-9-6-4-5-7-10-17\/h8,11-12,15,17,23H,4-7,9-10,13-14,16H2,1-3H3\/p+1
InChIKey : PUQVZTVXJSQDBH-UHFFFAOYSA-O
Other name(s) : BChE-IN-15 || HY-152232 || CS-0636219
MW : 372.52
Formula : C22H34N3O2
CAS_number :
PubChem : 166642417
UniChem : PUQVZTVXJSQDBH-UHFFFAOYSA-O
Target
References (6)
| Title : Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead - Meden_2023_Eur.J.Med.Chem_247_115048 |
| Author(s) : Meden A , Knez D , Brazzolotto X , Modeste F , Perdih A , Pislar A , Zorman M , Zorovic M , Denic M , Pajk S , Zivin M , Nachon F , Gobec S |
| Ref : Eur Journal of Medicinal Chemistry , 247 :115048 , 2023 |
| Abstract : |
| PubMedSearch : Meden_2023_Eur.J.Med.Chem_247_115048 |
| PubMedID: 36586299 |
| Gene_locus related to this paper: human-BCHE |
| Title : Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead - Meden_2023_Eur.J.Med.Chem_247_115048 |
| Author(s) : Meden A , Knez D , Brazzolotto X , Modeste F , Perdih A , Pislar A , Zorman M , Zorovic M , Denic M , Pajk S , Zivin M , Nachon F , Gobec S |
| Ref : Eur Journal of Medicinal Chemistry , 247 :115048 , 2023 |
| Abstract : |
| PubMedSearch : Meden_2023_Eur.J.Med.Chem_247_115048 |
| PubMedID: 36586299 |
| Gene_locus related to this paper: human-BCHE |
| Title : Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead - Meden_2023_Eur.J.Med.Chem_247_115048 |
| Author(s) : Meden A , Knez D , Brazzolotto X , Modeste F , Perdih A , Pislar A , Zorman M , Zorovic M , Denic M , Pajk S , Zivin M , Nachon F , Gobec S |
| Ref : Eur Journal of Medicinal Chemistry , 247 :115048 , 2023 |
| Abstract : |
| PubMedSearch : Meden_2023_Eur.J.Med.Chem_247_115048 |
| PubMedID: 36586299 |
| Gene_locus related to this paper: human-BCHE |
| Title : Pseudo-irreversible butyrylcholinesterase inhibitors: SAR, kinetic, computational, and crystallographic study of the N-dialkyl O-arylcarbamate warhead - Meden_2022_Chemrxiv__ |
| Author(s) : Meden A , Knez D , Brazzolotto X , Modeste F , Perdih A , Pislar A , Zorman M , Denic M , Pajk S , Nachon F , Gobec S |
| Ref : Chemrxiv , : , 2022 |
| Abstract : |
| PubMedSearch : Meden_2022_Chemrxiv__ |
| PubMedID: |
| Gene_locus related to this paper: human-BCHE |
| Title : Pseudo-irreversible butyrylcholinesterase inhibitors: SAR, kinetic, computational, and crystallographic study of the N-dialkyl O-arylcarbamate warhead - Meden_2022_Chemrxiv__ |
| Author(s) : Meden A , Knez D , Brazzolotto X , Modeste F , Perdih A , Pislar A , Zorman M , Denic M , Pajk S , Nachon F , Gobec S |
| Ref : Chemrxiv , : , 2022 |
| Abstract : |
| PubMedSearch : Meden_2022_Chemrxiv__ |
| PubMedID: |
| Gene_locus related to this paper: human-BCHE |
| Title : Pseudo-irreversible butyrylcholinesterase inhibitors: SAR, kinetic, computational, and crystallographic study of the N-dialkyl O-arylcarbamate warhead - Meden_2022_Chemrxiv__ |
| Author(s) : Meden A , Knez D , Brazzolotto X , Modeste F , Perdih A , Pislar A , Zorman M , Denic M , Pajk S , Nachon F , Gobec S |
| Ref : Chemrxiv , : , 2022 |
| Abstract : |
| PubMedSearch : Meden_2022_Chemrxiv__ |
| PubMedID: |
| Gene_locus related to this paper: human-BCHE |