Mrv0541 07211414582D 42 47 0 0 0 0 999 V2000 13.7985 -8.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1426 -7.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1426 -6.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7986 -6.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6292 -6.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9353 -7.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6292 -8.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0665 -8.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8973 -8.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2471 -7.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7661 -7.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1540 -5.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9992 -8.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9992 -8.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6236 -5.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6236 -8.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2847 -9.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2847 -10.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9992 -10.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 -10.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 -9.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 -8.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8558 -9.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9992 -11.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 -11.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2847 -11.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4281 -11.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 -12.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4281 -13.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1426 -12.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1426 -11.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8571 -13.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5715 -12.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8571 -13.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5715 -14.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2860 -13.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2860 -13.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0005 -14.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4281 -6.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 -6.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 -7.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4281 -8.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 7 1 1 0 0 0 0 16 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 15 4 1 0 0 0 0 6 5 1 0 0 0 0 12 5 2 0 0 0 0 7 6 2 0 0 0 0 11 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 14 13 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 27 25 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 33 32 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 36 38 1 0 0 0 0 42 2 2 0 0 0 0 2 3 1 0 0 0 0 39 3 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 13 41 1 0 0 0 0 M END > CHEBI:78413 > LRRK2-IN-1 > A member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. > 3 > LRRK2IN1; LRRK2-IN1 > 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one > C31H38N8O3 > 570.68520 > 570.30669 > 0 > COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1 > InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34) > IWMCPJZTADUIFX-UHFFFAOYSA-N > 20482020 > LSM-1086 > 21378983; 22952710; 23065705; 24718285; 24725412; 24885928; 25791676 $$$$