Ketcher 07292109312D 1 1.00000 0.00000 0 31 32 0 1 0 999 V2000 10.8281 -5.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8281 -6.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9621 -5.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9621 -7.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0961 -5.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0961 -6.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2300 -7.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 -6.8023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2300 -8.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 -5.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 -7.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6942 -5.3022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.5602 -5.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4262 -5.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5602 -6.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2923 -5.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4263 -7.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2923 -6.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4263 -8.3022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.1583 -7.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0243 -6.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8903 -7.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0243 -5.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1941 -4.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1942 -4.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3903 -8.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3903 -8.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7563 -6.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6223 -7.3022 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17.7563 -5.8022 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.6223 -6.3022 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 12 24 2 0 0 0 12 25 2 0 0 0 22 26 1 6 0 0 22 27 1 0 0 0 22 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 M END > CHEBI:49490 > AZD7545 > A sulfone that is benzene substituted by [4-(dimethylcarbamoyl)phenyl]sulfonyl, chloro and [(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino groups at positions 1, 3 and 4, respectively. It is a potent and non-ATP-competitive inhibitor of pyruvate dehydrogenase kinase 2 (PDHK2) with IC50 of 6.4 nM and exhibits glucose-lowering activity. Also inhibits PDHK1 at higher levels (IC50 = 36.8 nM). > 3 > AZD-7545; AZD 7545; 4-(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}benzene-1-sulfonyl)-N,N-dimethylbenzamide; (R)-4-(3-chloro-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanamido)phenylsulfonyl)-N,N-dimethylbenzamide > 4-[(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-N,N-dimethylbenzamide > C19H18ClF3N2O5S > 478.870 > 478.05771 > 0 > CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1 > InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1 > DTDZLJHKVNTQGZ-GOSISDBHSA-N > 252017-04-2 > DB07403 > LSM-6250 > AZX > 14641018; 14641019; 17602666; 17683942; 18658136; 27757958; 28199108; 28595656; 30028142; 30597326; 31495556; 33125772 $$$$