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.
6-(2-(2-(6-(4-(3-(3-cyano-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxyquinolin-7-yloxy)propyl)piperazin-1-yl)hexyloxy)ethoxy)ethoxy)-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)hexanamide ID: ALA4742759
PubChem CID: 129072749
Max Phase: Preclinical
Molecular Formula: C54H66Cl2N8O11
Molecular Weight: 1074.07
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCCCOCCOCCOCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl
Standard InChI: InChI=1S/C54H66Cl2N8O11/c1-70-45-33-43(39(55)31-40(45)56)60-51-36(34-57)35-58-42-32-47(46(71-2)30-38(42)51)75-25-11-18-63-21-19-62(20-22-63)17-7-3-4-8-23-72-26-28-74-29-27-73-24-9-5-6-14-48(65)59-41-13-10-12-37-50(41)54(69)64(53(37)68)44-15-16-49(66)61-52(44)67/h10,12-13,30-33,35,44H,3-9,11,14-29H2,1-2H3,(H,58,60)(H,59,65)(H,61,66,67)
Standard InChI Key: MKHTUOFMIYFSEP-UHFFFAOYSA-N
Molfile:
RDKit 2D
75 81 0 0 0 0 0 0 0 0999 V2000
29.0043 -11.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.5686 -10.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8508 -9.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1317 -10.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4173 -9.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1355 -11.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7019 -10.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4196 -9.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1392 -8.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4198 -11.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6984 -11.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9792 -11.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9800 -12.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7060 -12.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4224 -12.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2644 -11.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5464 -11.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8300 -11.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1125 -11.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1129 -12.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8368 -12.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5514 -12.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8317 -10.3286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
20.3954 -12.8181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
21.8405 -13.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1240 -14.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2690 -12.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5517 -13.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.2847 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0008 -10.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2894 -11.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2909 -12.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0070 -12.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.7233 -12.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7235 -11.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0004 -13.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8577 -13.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5713 -14.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2862 -13.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.9999 -14.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7148 -13.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4285 -14.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.1434 -13.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8571 -14.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5720 -13.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.2856 -14.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0006 -13.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7142 -14.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4292 -13.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1428 -14.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8578 -13.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5715 -14.0748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.8590 -12.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.2864 -13.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.7149 -12.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9963 -12.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2847 -12.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.7132 -13.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.0005 -14.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.1710 -14.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.9891 -14.9724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.3240 -14.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3991 -15.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.9841 -16.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3926 -17.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.2177 -17.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.6327 -16.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.2226 -15.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.1310 -14.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.6186 -15.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.1593 -16.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.6270 -17.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.1427 -14.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4291 -13.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7141 -14.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 7 1 0
10 6 2 0
6 4 1 0
11 7 2 0
5 8 1 0
8 9 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
12 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
18 23 1 0
20 24 1 0
21 25 1 0
25 26 1 0
27 28 3 0
13 27 1 0
29 30 1 0
30 1 1 0
1 31 1 0
1 35 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
52 54 1 0
54 59 2 0
58 55 2 0
55 56 1 0
56 57 2 0
57 54 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 58 1 0
63 64 1 0
63 68 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
61 63 1 0
62 69 2 0
60 70 2 0
64 71 2 0
66 72 2 0
37 73 1 0
73 74 1 0
74 75 1 0
75 36 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: 1074.07Molecular Weight (Monoisotopic): 1072.4228AlogP: ┄#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: ┄
