Benzoylcarbamothioyl-ethyl-methyloxochromen-dioxo-phenyloctahydropyrrolo-pyrrole-carboxylate-Cpd2bd
IC50 hCA-II 69.30 nM; IC50 hCA-II 82.50 nM; IC50 AChE 38.50 nM; Ki hCA-I 156.23 +/- 12.61 nM; Ki hCA-II 41.90 +/- 3.50 nM; Ki AChE 35.04 +/- 7.69 nM
General
Type : Pyrrole, Sulfur Compound, Chromen, Multitarget, Carbonic anhydrase inhibitor
Chemical_Nomenclature : (1R,3R,3aR,6aS)-methyl 2-(benzoylcarbamothioyl)-5-ethyl-3-(6-methyl-4-oxo-4H-chromen-3-yl)-4,6-dioxo-1-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate
Canonical SMILES : C1(N(C([C@@H]2[C@H]1[C@@](N([C@H]2C4=COC3=CC=C(C=C3C4=O)C)C(NC(C5=CC=CC=C5)=O)=S)(C6=CC=CC=C6)C(=O)OC)=O)CC)=O
InChI : InChI=1S\/C34H29N3O7S\/c1-4-36-30(40)25-26(31(36)41)34(32(42)43-3,21-13-9-6-10-14-21)37(33(45)35-29(39)20-11-7-5-8-12-20)27(25)23-18-44-24-16-15-19(2)17-22(24)28(23)38\/h5-18,25-27H,4H2,1-3H3,(H,35,39,45)\/t25-,26-,27+,34+\/m1\/s1
InChIKey : QPRUSACLWUFBPG-GHVZQYPWSA-N
Other name(s) : Compound 2bd
Target
Families : Benzoylcarbamothioyl-ethyl-methyloxochromen-dioxo-phenyloctahydropyrrolo-pyrrole-carboxylate-Cpd2bd 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 |