Ketcher 10142010512D 1 1.00000 0.00000 0 65 71 0 1 0 999 V2000 6.0610 -9.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -10.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -11.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -12.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -12.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -12.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -11.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1504 -12.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 -12.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 -12.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -12.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 -11.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 -10.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 -11.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6144 -10.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 -11.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3465 -10.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3465 -9.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 -9.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6144 -9.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2125 -9.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0785 -9.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2125 -8.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -13.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -14.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -15.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -15.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -15.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -14.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -16.6569 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 -9.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9445 -9.1570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8105 -9.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4446 -8.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4446 -8.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6766 -9.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5427 -9.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5427 -10.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6766 -11.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8105 -10.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4086 -11.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4086 -12.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2747 -12.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2747 -13.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1407 -14.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0067 -13.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8727 -14.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8727 -15.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0067 -15.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1407 -15.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5427 -12.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5427 -13.6570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.6766 -14.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6766 -15.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8105 -15.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9445 -15.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9445 -14.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8105 -13.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4087 -9.1570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.9087 -8.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9088 -8.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2760 -9.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1408 -9.1526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19.2785 -10.6548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.1420 -10.1548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 9 1 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 5 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 24 1 0 0 0 27 30 1 0 0 0 2 31 1 0 0 0 22 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 32 35 2 0 0 0 33 36 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 40 33 1 0 0 0 38 41 1 0 0 0 42 41 1 6 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 45 1 0 0 0 42 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 2 0 0 0 54 55 1 0 0 0 55 56 2 0 0 0 56 57 1 0 0 0 57 58 2 0 0 0 58 53 1 0 0 0 37 59 1 0 0 0 59 60 2 0 0 0 59 61 2 0 0 0 62 59 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 62 65 1 0 0 0 M END > CHEBI:131174 > navitoclax > A N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of 4-{4-[(4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro[biphenyl]-2-yl)methyl]piperazin-1-yl}benzoic acid with the amino group of 4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide. It is a BH3-mimetic drug which targets the anti-apoptotic B-cell lymphoma-2 (BCL-2) family proteins, including BCL-2, BCL-xL, and BCL-w, and induces apoptosis in cancer cells. Currently under clinical investigation as treatment for solid tumors and hematologic malignancies. > 3 > CHEBI:94128 > ABT263; ABT-263; ABT 263; A-855071.0 > 4-{4-[(4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro[biphenyl]-2-yl)methyl]piperazin-1-yl}-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide > navitoclaxum; navitoclax; navitoclax; navitoclax > C47H55ClF3N5O6S3 > 974.610 > 973.29551 > 0 > CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(N[C@H](CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1 > InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 > JLYAXFNOILIKPP-KXQOOQHDSA-N > 923564-51-6 > 923564-51-6 > DB12340 > D09935 > LSM-4738 > 1XJ > Navitoclax > PMC6011937 > 18085673; 23291630; 26575826; 26958630; 28713162; 28947240; 29156797; 29237758; 29580266; 29753379; 29913235; 30224339; 30614795; 30721730; 30919222; 31276572; 31367332; 31399555; 31459977; 32247610; 32337074; 32446890; 32509782; 32611834; 32652830; 32675749; 32687646 $$$$