ID: ALA5178667
PubChem CID: 168274216
Max Phase: Preclinical
Molecular Formula: C109H175N39O20
Molecular Weight: 2351.85
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
Standard InChI: InChI=1S/C109H175N39O20/c1-11-61(8)84-97(163)139-75(49-58(2)3)89(155)138-78(53-81(149)150)93(159)147-108(9,40-20-14-12-13-15-21-41-109(10,101(168)145-84)146-92(158)73(37-26-46-128-106(119)120)135-94(160)80-39-28-48-148(80)98(164)79(51-63-55-131-69-33-19-17-30-66(63)69)141-87(153)70(34-23-43-125-103(113)114)133-85(151)67(110)31-22-42-124-102(111)112)100(167)142-77(52-64-56-123-57-132-64)91(157)144-82(59(4)5)95(161)136-71(35-24-44-126-104(115)116)86(152)134-72(36-25-45-127-105(117)118)88(154)143-83(60(6)7)96(162)140-76(50-62-54-130-68-32-18-16-29-65(62)68)90(156)137-74(99(165)166)38-27-47-129-107(121)122/h12-13,16-19,29-30,32-33,54-61,67,70-80,82-84,130-131H,11,14-15,20-28,31,34-53,110H2,1-10H3,(H,123,132)(H,133,151)(H,134,152)(H,135,160)(H,136,161)(H,137,156)(H,138,155)(H,139,163)(H,140,162)(H,141,153)(H,142,167)(H,143,154)(H,144,157)(H,145,168)(H,146,158)(H,147,159)(H,149,150)(H,165,166)(H4,111,112,124)(H4,113,114,125)(H4,115,116,126)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)/b13-12-/t61-,67-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-,83-,84-,108-,109-/m0/s1
Standard InChI Key: ZRARYABZGJHTRV-QKIITFELSA-N
Molfile:
RDKit 2D
168174 0 0 1 0 0 0 0 0999 V2000
-16.6247 -3.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.6466 -4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9445 -4.6112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.3763 -4.5745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.6945 -0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.9891 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2460 0.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.2654 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0136 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3083 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3300 -2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3650 1.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3544 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6311 3.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.0646 3.2412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.5571 -0.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.8337 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1417 -1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1251 -0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8204 0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1010 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0882 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4016 -0.4969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6923 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2606 -0.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9699 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7109 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9427 -3.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0071 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1374 -3.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2422 -1.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7069 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8925 -2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6171 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1563 -0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9668 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9450 0.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2653 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1190 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1190 0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2291 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5532 1.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1135 2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1880 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2591 0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5401 1.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5401 0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2591 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5395 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5395 -1.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8283 0.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1042 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 -0.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1042 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6728 0.7737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2414 1.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2414 0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2414 -0.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6728 -0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6728 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8059 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 -0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 0.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8059 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 2.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 0.8009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 -1.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -0.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 0.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 0.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 -0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 -0.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6709 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2631 -1.7998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 -1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0620 0.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 -0.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 2.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0619 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 -2.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 -2.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6665 -3.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0979 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2220 0.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9289 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6533 1.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6533 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9289 -0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6533 -0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6533 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5028 3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5028 4.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7783 4.6112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2139 4.6035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3603 0.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0847 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7958 -0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7958 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0847 1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7958 2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7958 2.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5160 0.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2272 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9516 1.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9516 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2272 -0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5159 -0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9516 -0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6586 0.4738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3830 0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0899 -0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0899 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3830 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8451 1.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0899 2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3939 2.4306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1685 2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9785 3.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2289 3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6693 4.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8635 4.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6131 3.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9701 -1.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9701 -2.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2630 -3.2090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6945 -3.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8143 0.9011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5255 0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2499 1.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2499 0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5255 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2499 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2499 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9568 0.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 2.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 2.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1776 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8373 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 4.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9250 4.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8163 -2.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8163 -2.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0931 -3.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5395 -3.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
6 5 1 6
6 8 1 0
8 7 2 0
6 9 1 0
9 10 1 0
10 11 1 0
11 1 1 0
12 13 1 0
13 14 1 0
13 15 2 0
8 16 1 0
17 16 1 1
17 19 1 0
19 18 2 0
17 20 1 0
20 21 1 0
21 22 1 0
22 12 1 0
19 23 1 0
23 24 1 0
24 26 1 0
26 25 2 0
24 27 1 6
27 29 1 0
28 29 2 0
30 28 1 0
29 31 1 0
32 30 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 31 1 0
26 37 1 0
37 38 1 0
38 40 1 0
40 39 2 0
38 41 1 1
42 37 1 0
42 43 1 0
43 41 1 0
40 44 1 0
44 45 1 0
45 47 1 0
47 46 2 0
45 48 1 6
48 49 1 0
49 50 1 0
47 51 1 0
51 52 1 0
52 54 1 6
52 55 1 0
55 53 2 0
55 56 1 0
57 56 1 6
57 59 1 0
59 58 2 0
57 60 1 0
60 61 1 1
60 62 1 0
62 63 1 0
59 64 1 0
64 65 1 0
65 67 1 0
67 66 2 0
65 68 1 1
68 69 1 0
69 70 1 0
69 71 1 0
67 72 1 0
72 73 1 0
73 75 1 0
75 74 2 0
73 76 1 6
76 77 1 0
77 78 2 0
77 79 1 0
75 80 1 0
80 81 1 0
81 83 1 6
81 84 1 0
84 82 2 0
84 85 1 0
85 86 1 0
86 88 1 0
88 87 2 0
86 89 1 6
90 91 1 0
91 92 2 0
92 93 1 0
89 94 1 0
93 94 2 0
94 90 1 0
88 95 1 0
95 96 1 0
96 98 1 0
98 97 2 0
96 99 1 1
99100 1 0
99101 1 0
102103 1 0
103104 1 0
103105 2 0
98106 1 0
106107 1 0
107109 1 0
109108 2 0
107110 1 6
110111 1 0
111112 1 0
112102 1 0
113114 1 0
114115 1 0
114116 2 0
109117 1 0
117118 1 0
118120 1 0
120119 2 0
118121 1 1
121122 1 0
122123 1 0
123113 1 0
120124 1 0
124125 1 0
125127 1 0
127126 2 0
125128 1 6
128129 1 0
128130 1 0
127131 1 0
131132 1 0
132134 1 0
134133 2 0
132135 1 1
135137 1 0
136137 2 0
138136 1 0
137139 1 0
140138 1 0
139140 2 0
140141 1 0
141142 2 0
142143 1 0
143144 2 0
144139 1 0
145146 1 0
146147 1 0
146148 2 0
134149 1 0
149150 1 0
150152 1 0
152151 2 0
150153 1 6
153154 1 0
154155 1 0
155145 1 0
152156 1 0
81157 1 0
52158 1 0
159158 1 0
160157 1 0
161160 1 0
162159 1 0
163161 1 0
164163 2 0
164162 1 0
50165 1 0
165166 1 0
166167 2 0
166168 1 0
M END| 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: | 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: 2351.85 | Molecular Weight (Monoisotopic): 2350.3876 | 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. Koelman EMR, Yeste-Vázquez A, Grossmann TN.. (2022) Targeting the interaction of β-catenin and TCF/LEF transcription factors to inhibit oncogenic Wnt signaling., 70 [PMID:35841828] [10.1016/j.bmc.2022.116920] |
Source(1):