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.
N-(2-(3,3-dimethyl-4-((2-(2-(2-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)amino)-4-oxobutyl)-5-ethoxy-1-methyl-1H-benzo[d]imidazol-6-yl)-6-(trifluoromethyl)picolinamide ID: ALA4762348
PubChem CID: 162660540
Max Phase: Preclinical
Molecular Formula: C43H49F3N8O9
Molecular Weight: 878.91
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C43H49F3N8O9/c1-6-63-32-24-28-31(23-29(32)51-37(56)27-11-8-12-33(49-27)43(44,45)46)52(4)34(50-28)15-16-42(2,3)41(60)48-18-20-62-22-21-61-19-17-47-26-10-7-9-25-36(26)40(59)54(38(25)57)30-13-14-35(55)53(5)39(30)58/h7-12,23-24,30,47H,6,13-22H2,1-5H3,(H,48,60)(H,51,56)
Standard InChI Key: NHAFCXFAOWKSJO-UHFFFAOYSA-N
Molfile:
RDKit 2D
63 68 0 0 0 0 0 0 0 0999 V2000
29.2029 -12.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2018 -13.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9166 -13.7028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.6331 -13.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6303 -12.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9148 -12.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4871 -13.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7729 -13.2888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
28.4864 -14.5269 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27.7669 -14.1085 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
31.3482 -13.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0620 -13.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.3495 -14.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.0647 -14.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0613 -15.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7756 -16.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7715 -14.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4864 -14.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4935 -15.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2816 -16.0029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.7616 -15.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2701 -14.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.3461 -16.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6323 -15.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9172 -16.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5184 -13.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5866 -15.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9930 -14.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8180 -14.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2365 -15.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2243 -13.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6420 -14.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8302 -16.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.0616 -15.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.4801 -16.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3051 -16.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7238 -16.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.5487 -16.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9674 -17.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7923 -17.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.2110 -18.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0360 -18.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.4545 -18.8281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.2796 -18.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6963 -19.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5205 -19.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.9277 -18.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6818 -18.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5044 -18.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7448 -17.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0708 -16.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.4138 -17.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0538 -16.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7627 -15.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7502 -14.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0303 -14.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3214 -14.7865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.3324 -15.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6249 -16.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.6249 -17.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.5249 -17.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.0189 -13.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.6011 -14.3843 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 5 1 0
5 6 2 0
6 1 1 0
2 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
4 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 19 2 0
18 17 2 0
17 14 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 18 1 0
15 23 1 0
23 24 1 0
24 25 1 0
22 26 1 0
21 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
29 32 1 0
30 33 2 0
30 34 1 0
34 35 1 0
35 36 1 0
36 37 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 2 0
45 46 1 0
46 47 2 0
47 49 1 0
48 44 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 1 0
52 48 1 0
53 54 1 0
53 58 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
51 53 1 0
58 59 2 0
52 60 2 0
50 61 2 0
56 62 2 0
57 63 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: 878.91Molecular Weight (Monoisotopic): 878.3575AlogP: 4.60#Rotatable Bonds: 19Polar Surface Area: 203.39Molecular Species: NEUTRALHBA: 13HBD: 3#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.87CX Basic pKa: 5.56CX LogP: 4.21CX LogD: 4.21Aromatic Rings: 4Heavy Atoms: 63QED Weighted: 0.09Np Likeness Score: -1.18
References 1. Chen Y,Ning Y,Bai G,Tong L,Zhang T,Zhou J,Zhang H,Xie H,Ding J,Duan W. (2021) Design, Synthesis, and Biological Evaluation of IRAK4-Targeting PROTACs., 12 (1.0): [PMID:33488968 ] [10.1021/acsmedchemlett.0c00474 ]
