The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-((R)-4-(4-(8-(2-((R)-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)octanoyl)piperazin-1-yl)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonyl)benzamide ID: ALA4740400
PubChem CID: 162644537
Max Phase: Preclinical
Molecular Formula: C68H79ClF3N9O10S3
Molecular Weight: 1371.08
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(C(=O)CCCCCCCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
Standard InChI: InChI=1S/C68H79ClF3N9O10S3/c1-67(2)31-29-54(46-17-21-49(69)22-18-46)48(43-67)44-78-36-38-79(39-37-78)51-23-19-47(20-24-51)63(84)76-94(90,91)53-25-26-56(59(42-53)93(88,89)68(70,71)72)74-50(45-92-52-12-7-6-8-13-52)30-33-77-34-40-80(41-35-77)61(83)16-9-4-3-5-10-32-73-57-15-11-14-55-62(57)66(87)81(65(55)86)58-27-28-60(82)75-64(58)85/h6-8,11-15,17-26,42,50,58,73-74H,3-5,9-10,16,27-41,43-45H2,1-2H3,(H,76,84)(H,75,82,85)/t50-,58-/m1/s1
Standard InChI Key: KISACIPNHFVERP-OXVYAUHXSA-N
Molfile:
RDKit 2D
94103 0 0 0 0 0 0 0 0999 V2000
23.8784 -7.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5974 -8.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2954 -7.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2756 -6.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8570 -6.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5510 -6.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3583 -5.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5452 -5.5343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2354 -6.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1151 -4.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5050 -4.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0795 -3.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2622 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8723 -4.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2996 -4.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9111 -5.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8358 -2.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1748 -8.0467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4414 -6.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8873 -4.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3358 -4.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7485 -5.1260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.1569 -4.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -6.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -7.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 -7.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 -7.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 -6.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 -6.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 -8.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 -9.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 -9.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 -10.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 -9.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -9.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 -5.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3649 -5.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 -7.5466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 -7.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 -7.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4997 -6.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 -6.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -6.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 -6.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9115 -6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6208 -6.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6255 -5.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9150 -5.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2086 -5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3348 -5.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0410 -5.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3380 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4564 -5.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4483 -6.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1536 -6.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8639 -6.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8645 -5.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1586 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1500 -7.5813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.4405 -7.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4370 -8.8040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.7346 -7.5751 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.7279 -8.3907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.5521 -8.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9359 -7.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5705 -6.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2793 -6.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9860 -6.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2814 -5.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9902 -5.1379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.9923 -4.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7006 -3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7031 -3.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9959 -2.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2848 -3.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2858 -3.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6947 -6.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4014 -6.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3944 -7.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0970 -8.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8081 -7.5976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8122 -6.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1051 -6.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9633 -11.2164 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17.5132 -8.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5080 -8.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2235 -7.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9286 -8.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6389 -7.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3440 -8.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0543 -7.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7594 -8.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4697 -7.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 6 1 0
5 1 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 5 1 0
10 11 1 0
10 15 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
10 8 1 1
15 16 2 0
13 17 2 0
18 1 1 0
9 19 2 0
7 20 2 0
22 21 2 0
23 22 2 0
24 25 1 0
24 29 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 30 1 0
26 30 1 0
29 36 1 0
29 37 1 0
27 38 1 0
38 39 1 0
39 40 1 0
39 44 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 45 1 0
42 45 1 0
48 51 1 0
51 52 1 0
51 53 2 0
52 22 1 0
22 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 54 1 0
56 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
61 64 1 0
60 65 2 0
60 66 2 0
57 67 1 0
67 68 1 0
68 69 1 0
68 70 1 1
70 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 72 1 0
69 78 1 0
78 79 1 0
79 80 1 0
79 84 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
33 85 1 0
82 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 18 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 1371.08Molecular Weight (Monoisotopic): 1369.4753AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Zhang X,Thummuri D,Liu X,Hu W,Zhang P,Khan S,Yuan Y,Zhou D,Zheng G. (2020) Discovery of PROTAC BCL-X degraders as potent anticancer agents with low on-target platelet toxicity., 192 [PMID:32145645 ] [10.1016/j.ejmech.2020.112186 ]
