For research use only. Not for therapeutic Use.
ZINC000443438219 hydrochloride is a potent, conformationally selective and non-competitive SERT inhibitor with a Ki value of 3 nM. KEYWORDS: ZINC000443438219 hydrochloride | Supplier | SERT inhibitor | SERT inhibitor compound 8219 | ZINC 000443438219 | ZINC-000443438219 | CAS [2761358-29-4] | CAS [2761358-30-7] | Serotonin | Inhibitor | Proteins | Anti-depressant | Anxiolytic | SLC6A4 | Depression | Serotonin transporter
| Catalog Number | I047730 |
| CAS Number | 2761358-30-7 |
| Molecular Formula | C15H18FN3S·HCl |
| Purity | ≥95% |
| IUPAC Name | (E)-1-[4-(indol-1-ylmethyl)piperidin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-(quinolin-2-ylmethyl)piperidin-1-yl]prop-2-en-1-one;(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]prop-2-en-1-one;(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one;(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one |
| InChI | InChI=1S/C29H32N4O.C27H28N4O.C26H27N5O2.C26H28N4O.C22H25N3OS.2C20H24N6O/c1-21-8-11-26-18-24(19-30-29(26)31-21)10-13-28(34)32-16-14-23(15-17-32)20-33-22(2)9-12-27(33)25-6-4-3-5-7-25;1-19-6-8-23-16-21(18-28-27(23)29-19)7-11-26(32)31-14-12-20(13-15-31)17-24-10-9-22-4-2-3-5-25(22)30-24;1-18-7-9-22-15-20(17-27-25(22)28-18)8-10-24(32)31-13-11-19(12-14-31)16-23-29-26(30-33-23)21-5-3-2-4-6-21;1-19-6-8-23-16-21(17-27-26(23)28-19)7-9-25(31)29-13-10-20(11-14-29)18-30-15-12-22-4-2-3-5-24(22)30;1-16-4-6-19-13-18(15-23-22(19)24-16)5-7-21(26)25-10-8-17(9-11-25)14-20-3-2-12-27-20;1-15-2-4-18-10-17(11-22-20(18)24-15)3-5-19(27)25-8-6-16(7-9-25)12-26-14-21-13-23-26;1-15-2-4-18-10-17(11-21-20(18)24-15)3-5-19(27)26-8-6-16(7-9-26)12-25-13-22-23-14-25/h3-7,9-10,12-13,18-19,23H,1,8,11,14-17,20H2,2H3,(H,30,31);2-5,7,9-11,16,18,20H,1,6,8,12-15,17H2,(H,28,29);2-6,8,10,15,17,19H,1,7,9,11-14,16H2,(H,27,28);2-5,7,9,12,15-17,20H,1,6,8,10-11,13-14,18H2,(H,27,28);2-3,5,7,12-13,15,17H,1,4,6,8-11,14H2,(H,23,24);3,5,10-11,13-14,16H,1-2,4,6-9,12H2,(H,22,24);3,5,10-11,13-14,16H,1-2,4,6-9,12H2,(H,21,24)/b13-10+;11-7+;10-8+;9-7+;7-5+;2*5-3+ |
| SMILES | CC1=CC=C(N1CC2CCN(CC2)C(=O)/C=C/C3=CC4=C(NC(=C)CC4)N=C3)C5=CC=CC=C5.C=C1CCC2=C(N1)N=CC(=C2)/C=C/C(=O)N3CCC(CC3)CC4=NC5=CC=CC=C5C=C4.C=C1CCC2=C(N1)N=CC(=C2)/C=C/C(=O)N3CCC(CC3)CC4=CC=CS4.C=C1CCC2=C(N1)N=CC(=C2)/C=C/C(=O)N3CCC(CC3)CC4=NC(=NO4)C5=CC=CC=C5.C=C1CCC2=C(N1)N=CC(=C2)/C=C/C(=O)N3CCC(CC3)CN4C=CC5=CC=CC=C54.C=C1CCC2=C(N1)N=CC(=C2)/C=C/C(=O)N3CCC(CC3)CN4C=NN=C4.C=C1CCC2=C(N1)N=CC(=C2)/C=C/C(=O)N3CCC(CC3)CN4C=NC=N4 |
| Reference | I Singh et al. Structure-based discovery of conformationally selective inhibitors of the serotonin transporter. Cell. 2023 May 11;186(10):2160-2175. |
