Ketcher 01071610022D 1 1.00000 0.00000 0 30 33 0 1 0 999 V2000 18.7305 -8.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8660 -8.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8657 -7.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7300 -6.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5945 -7.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5948 -8.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4721 -6.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3314 -7.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4720 -5.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0013 -6.8034 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17.0018 -8.7995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.7295 -5.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8650 -5.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9956 -5.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1311 -5.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1310 -4.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0003 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8648 -4.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7493 -3.7814 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.2757 -3.8022 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.5910 -8.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5594 -7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2997 -7.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5594 -8.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4238 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2897 -8.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1540 -7.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1541 -6.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2882 -6.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4238 -6.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 2 11 1 0 0 0 4 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 18 19 1 0 0 0 16 20 1 0 0 0 8 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 8 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 25 30 1 0 0 0 25 22 1 6 0 0 M END > CHEBI:90851 > cobimetinib > A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. > 3 > XL518; Xl-518; Xl 518; RG7420; RG 7420; GDC0973; GDC-0973; GDC 0973 > [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone > cobimetinib > C21H21F3IN3O2 > 531.311 > 531.06306 > 0 > C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F > InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 > BSMCAPRUBJMWDF-KRWDZBQOSA-N > 934660-93-2 > 12883594 > 934660-93-2 > DB05239 > D10405 > EUI > Cobimetinib > 24589925; 25037139; 25142409; 25243894; 25265494; 25444546; 25813936; 26365290; 26384788; 26451002; 26452567 $$$$