Methyl-indol-methyl-trimethoxyphenyl-vinylsulfonyl-pyrrolidine-carboxylate-Cpd1aa
IC50 hCA-II 92.40 nM; IC50 hCA-II 77.00 nM; IC50 AChE 53.31 nM; Ki hCA-I 121.13 +/- 28.15 nM; Ki hCA-II 87.05 +/- 12.25 nM; Ki AChE 47.92 +/- 8.25 nM
General
Type : Pyrrolidine, Sulfur Compound, Indole, Multitarget, Carbonic anhydrase inhibitor
Chemical_Nomenclature : (2S,4R,5R)-methyl 2-((1H-indol-3-yl)methyl)-5-(3,4,5-trimethoxyphenyl)-4-(vinylsulfonyl)pyrrolidine-2-carboxylate
Canonical SMILES : C1(=CC(=C(C(=C1)OC)OC)OC)[C@H]2[C@H](C[C@@](N2)(CC3=CC4=C([N]3)C=CC=C4)C(=O)OC)[S]
InChI : InChI=1S\/C26H30N2O7S\/c1-6-36(30,31)22-15-26(25(29)35-5,14-18-11-16-9-7-8-10-19(16)27-18)28-23(22)17-12-20(32-2)24(34-4)21(13-17)33-3\/h6-13,22-23,27-28H,1,14-15H2,2-5H3\/t22-,23-,26-\/m0\/s1
InChIKey : XHAKCYNIBRMIFJ-FXSPECFOSA-N
Other name(s) : Compound 1aa
Target
Families : Methyl-indol-methyl-trimethoxyphenyl-vinylsulfonyl-pyrrolidine-carboxylate-Cpd1aa ligand of proteins in family
ACHE
Protein :
human-ACHE
References (1)
| Title : Design, synthesis, biological evaluation, and in silico studies of novel pyrrolidine based hybrids bearing indole, chromone, and benzoylthiourea pharmacophores as multitarget hCA and AChE inhibitors - Poyraz_2026_Comput.Biol.Chem_125_109337 |
| Author(s) : Poyraz S , Dondas HA , Belveren S , Tok TT , Selamet G , Demir Y , Pask CM , Sansano JM |
| Ref : Comput Biol Chem , 125 :109337 , 2026 |
| Abstract : |
| PubMedSearch : Poyraz_2026_Comput.Biol.Chem_125_109337 |
| PubMedID: 42659947 |