ID: ALA4847699
PubChem CID: 164613237
Max Phase: Preclinical
Molecular Formula: C112H142N28O21
Molecular Weight: 2216.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)[C@@H](NC(=O)C[C@H](CCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](C)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(N)=O
Standard InChI: InChI=1S/C112H142N28O21/c1-61(2)93(109(160)126-62(3)47-91(144)129-86(99(150)121-46-41-90(115)143)56-75-58-124-78-30-16-15-29-77(75)78)139-92(145)57-76(40-42-113)128-107(158)87-59-125-97(148)73-53-72-54-74(55-73)98(149)134-84(51-65-34-36-67-23-11-13-27-70(67)48-65)105(156)138-88(60-141)108(159)132-82(38-39-89(114)142)103(154)136-85(52-66-35-37-68-24-12-14-28-71(68)49-66)106(157)140-94(69-25-9-6-10-26-69)110(161)133-79(31-17-18-43-120-96(72)147)101(152)135-83(50-64-21-7-5-8-22-64)104(155)127-63(4)95(146)130-80(32-19-44-122-111(116)117)100(151)131-81(102(153)137-87)33-20-45-123-112(118)119/h5-16,21-30,34-37,48-49,53-55,58,61-63,76,79-88,93-94,124,141H,17-20,31-33,38-47,50-52,56-57,59-60,113H2,1-4H3,(H2,114,142)(H2,115,143)(H,120,147)(H,121,150)(H,125,148)(H,126,160)(H,127,155)(H,128,158)(H,129,144)(H,130,146)(H,131,151)(H,132,159)(H,133,161)(H,134,149)(H,135,152)(H,136,154)(H,137,153)(H,138,156)(H,139,145)(H,140,157)(H4,116,117,122)(H4,118,119,123)/t62-,63+,76+,79+,80-,81+,82+,83-,84-,85-,86-,87+,88+,93-,94+/m1/s1
Standard InChI Key: QHYFNOMOXOLGSG-XVYDMSAISA-N
Molfile:
RDKit 2D
161171 0 0 0 0 0 0 0 0999 V2000
40.5723 -10.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2466 -11.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0150 -11.1442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.6747 -11.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5826 -12.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8308 -12.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2570 -12.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.4432 -11.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5373 -10.4633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.2890 -10.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.3832 -9.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1349 -8.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2289 -8.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.9807 -7.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.6404 -8.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.4088 -7.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48.0685 -8.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.8371 -8.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.4967 -8.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.2652 -8.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49.4047 -9.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.5484 -9.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.0748 -6.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.8265 -6.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.5398 -7.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.1544 -6.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47.8231 -5.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.9958 -5.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5093 -5.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.8477 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.6725 -4.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.1589 -4.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7945 -9.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.9488 -10.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.1029 -11.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.1544 -12.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.8204 -11.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7263 -12.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4006 -12.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3086 -13.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.0968 -10.9031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.7488 -7.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4627 -6.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0352 -6.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0361 -8.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7508 -8.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3172 -8.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3214 -7.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6117 -6.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8975 -7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8973 -8.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6074 -8.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1766 -7.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8905 -6.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1766 -8.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.8905 -8.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8905 -9.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6045 -8.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1766 -9.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6045 -9.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.1766 -10.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4627 -10.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4627 -11.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.7488 -10.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.4258 -9.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4217 -10.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0080 -9.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.7056 -10.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1335 -10.9342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9937 -10.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9544 -10.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9502 -10.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6663 -11.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3825 -10.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.6681 -12.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9551 -12.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2425 -12.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5299 -12.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9608 -13.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2512 -13.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5364 -13.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8248 -13.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8268 -14.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5464 -15.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2549 -14.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3779 -10.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0896 -9.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6616 -9.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.8055 -10.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5167 -9.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5125 -8.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7911 -8.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0830 -8.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2326 -10.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2369 -10.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.9445 -9.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.6606 -10.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3765 -9.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3723 -8.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.9516 -8.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0925 -10.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8043 -9.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.3632 -7.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1266 -8.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.1882 -7.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9456 -6.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.3573 -5.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5957 -6.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4207 -6.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8324 -5.9665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.6573 -5.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0648 -5.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.0707 -6.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.1823 -5.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.9397 -5.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3513 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1146 -5.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.1763 -4.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7012 -4.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8763 -4.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1087 -3.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.4587 -3.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4646 -5.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.6396 -5.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6347 -6.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.9227 -4.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9227 -4.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2088 -5.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.4949 -4.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4948 -4.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.3323 -3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5452 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9554 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1499 -2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9373 -3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5328 -3.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7810 -5.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0629 -4.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.3489 -5.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6349 -4.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3489 -6.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6349 -4.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3514 -3.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3517 -2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6373 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9209 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9241 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7810 -6.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7836 -7.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4937 -7.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0659 -7.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.3558 -7.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6381 -7.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6306 -6.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6045 -7.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7817 -5.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.5837 -3.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4088 -3.8265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.8205 -3.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6455 -3.1075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.4028 -2.3944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
5 7 1 0
4 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
14 13 1 6
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
15 22 2 0
14 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 2 0
24 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
27 32 1 0
12 33 2 0
10 34 1 1
8 35 2 0
2 36 2 0
1 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
42 43 1 0
42 44 2 0
44 48 1 0
47 45 1 0
45 46 2 0
46 42 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
52 47 2 0
53 43 1 6
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
56 58 2 0
57 59 1 1
57 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 2 0
60 65 1 0
65 66 1 0
65 67 2 0
66 68 1 1
66 69 1 0
68 70 1 0
69 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 75 1 6
75 76 1 0
76 77 2 0
77 78 1 0
78 81 2 0
80 79 2 0
79 76 1 0
80 81 1 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
85 80 1 0
74 86 1 0
86 87 1 0
86 88 2 0
87 89 2 0
89 90 1 0
90 91 2 0
91 92 1 0
92 93 2 0
93 87 1 0
90 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
98101 1 6
101102 2 0
100103 1 0
100104 2 0
103105 1 1
103106 1 0
106107 1 0
105108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
111113 2 0
107114 2 0
107115 1 0
115116 1 6
115117 1 0
116118 1 0
117119 1 0
119120 1 0
119121 2 0
120122 1 1
120123 1 0
123124 1 0
124125 2 0
124126 1 0
126127 1 6
126128 1 0
128129 1 0
129130 2 0
127131 1 0
131132 2 0
132133 1 0
133134 2 0
134135 1 0
135136 2 0
136131 1 0
129137 1 0
137138 1 0
138139 1 0
139140 1 0
139141 2 0
140142 1 1
140156 1 0
142143 2 0
143144 1 0
144145 2 0
145146 1 0
146147 2 0
147142 1 0
137148 1 6
92149 1 0
149150 2 0
149151 1 0
151152 1 0
152153 1 0
153154 1 0
148154 1 0
54155 2 0
54156 1 0
118157 1 0
157158 1 0
158159 1 0
159160 1 0
159161 2 0
101 41 1 0
37 41 1 6
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 2216.54 | Molecular Weight (Monoisotopic): 2215.0904 | AlogP: ┄ | #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: ┄ |
| 1. Buyanova M, Cai S, Cooper J, Rhodes C, Salim H, Sahni A, Upadhyaya P, Yang R, Sarkar A, Li N, Wang QE, Pei D.. (2021) Discovery of a Bicyclic Peptidyl Pan-Ras Inhibitor., 64 (17.0): [PMID:34415745] [10.1021/acs.jmedchem.1c01130] |
Source(1):