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.
N1-(1-(4-(5-chloro-4-(2-(dimethylphosphoryl)phenylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)piperidin-4-yl)-N10-((S)-1-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)decanediamide ID: ALA4758770
PubChem CID: 141762855
Max Phase: Preclinical
Molecular Formula: C56H74ClN10O7PS
Molecular Weight: 1097.77
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(N2CCC(NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Standard InChI: InChI=1S/C56H74ClN10O7PS/c1-36-50(76-35-60-36)38-22-20-37(21-23-38)32-58-53(71)45-31-41(68)34-67(45)54(72)51(56(2,3)4)64-49(70)19-13-11-9-8-10-12-18-48(69)61-39-26-28-66(29-27-39)40-24-25-43(46(30-40)74-5)63-55-59-33-42(57)52(65-55)62-44-16-14-15-17-47(44)75(6,7)73/h14-17,20-25,30,33,35,39,41,45,51,68H,8-13,18-19,26-29,31-32,34H2,1-7H3,(H,58,71)(H,61,69)(H,64,70)(H2,59,62,63,65)/t41-,45+,51-/m1/s1
Standard InChI Key: YLHFCKVCYLEGIG-JSKJCRAUSA-N
Molfile:
RDKit 2D
76 82 0 0 0 0 0 0 0 0999 V2000
41.4573 -3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1748 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1950 -4.4599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.8722 -3.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.4371 -2.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.7598 -3.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0423 -3.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7800 -4.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0638 -4.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5521 -4.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8237 -5.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6407 -5.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8739 -4.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3599 -6.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.6442 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2657 -5.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.7929 -3.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.1169 -5.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.7384 -6.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.5857 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2064 -7.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.9776 -7.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.1246 -6.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5026 -6.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.6020 -8.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5391 -8.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2946 -9.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47.8244 -8.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.3963 -7.9089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45.8430 -9.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7195 -2.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6994 -1.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.0060 -2.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6444 -1.9015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4498 -9.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1491 -9.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8667 -9.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8861 -8.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1820 -7.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4673 -8.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1981 -7.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.9137 -6.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6095 -7.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3246 -6.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3411 -5.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6366 -5.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9243 -5.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.5916 -7.9426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
28.6497 -4.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3639 -4.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0617 -4.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7754 -4.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7890 -3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0830 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3722 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6691 -3.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6783 -2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5016 -3.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.2030 -3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9145 -3.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9308 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2294 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5117 -2.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7681 -7.8847 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.7848 -7.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0522 -8.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7391 -8.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3451 -2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0596 -1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3313 -3.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.7603 -2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4749 -1.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1756 -2.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8901 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5908 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3053 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
1 5 1 0
1 6 1 6
6 7 1 0
6 8 1 0
6 9 1 0
3 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 3 1 0
11 14 1 1
13 15 1 6
15 16 1 0
15 17 2 0
16 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 25 1 0
22 25 1 0
26 30 1 0
5 31 1 0
31 32 2 0
31 33 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 35 1 0
39 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 42 1 0
43 48 1 0
46 49 1 0
49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 50 1 0
55 56 1 0
56 57 1 0
58 59 1 0
58 63 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
53 58 1 0
40 64 1 0
64 65 2 0
64 66 1 0
64 67 1 0
61 34 1 0
34 68 1 0
68 69 1 0
68 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 33 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: 1097.77Molecular Weight (Monoisotopic): 1096.4889AlogP: ┄#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. Sun N,Ren C,Kong Y,Zhong H,Chen J,Li Y,Zhang J,Zhou Y,Qiu X,Lin H,Song X,Yang X,Jiang B. (2020) Development of a Brigatinib degrader (SIAIS117) as a potential treatment for ALK positive cancer resistance., 193 [PMID:32179332 ] [10.1016/j.ejmech.2020.112190 ]
