ID: ALA4550948
PubChem CID: 155555101
Max Phase: Preclinical
Molecular Formula: C67H105N21O18S2
Molecular Weight: 1556.84
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C67H105N21O18S2/c1-4-35(2)51-61(102)83-44-33-107-108-34-45(82-54(95)38(18-10-24-73-66(69)70)76-49(91)31-75-53(94)41(30-50(92)93)79-59(100)46-20-12-26-86(46)64(105)42(80-57(44)98)29-37-15-6-5-7-16-37)58(99)85-52(36(3)90)62(103)77-39(17-8-9-23-68)55(96)81-43(32-89)56(97)78-40(19-11-25-74-67(71)72)63(104)88-28-14-22-48(88)65(106)87-27-13-21-47(87)60(101)84-51/h5-7,15-16,35-36,38-48,51-52,89-90H,4,8-14,17-34,68H2,1-3H3,(H,75,94)(H,76,91)(H,77,103)(H,78,97)(H,79,100)(H,80,98)(H,81,96)(H,82,95)(H,83,102)(H,84,101)(H,85,99)(H,92,93)(H4,69,70,73)(H4,71,72,74)/t35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1
Standard InChI Key: TXNJDDLJOYIQCK-ZWKFSUMJSA-N
Molfile:
RDKit 2D
108113 0 0 0 0 0 0 0 0999 V2000
39.7096 -12.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.9055 -11.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5321 -11.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4628 -12.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6465 -12.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.8362 -13.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.7159 -11.2047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35.4476 -4.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.8426 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4206 -2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8157 -2.1056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.6036 -2.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.6597 -3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0816 -4.2050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40.4352 -8.3237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.1387 -8.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8451 -9.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.1394 -9.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5566 -12.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.2578 -12.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2494 -13.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.9764 -12.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.4258 -9.9639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.4225 -10.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1361 -10.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.7149 -11.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1369 -11.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1310 -12.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8444 -12.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8919 -12.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1730 -13.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.1736 -12.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4740 -11.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.7598 -12.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0630 -11.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0548 -12.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7537 -13.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0492 -13.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0445 -14.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3404 -12.4088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.6441 -12.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3660 -10.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6476 -11.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9380 -12.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2274 -11.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9491 -10.7635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9526 -9.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3817 -9.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6710 -9.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2541 -9.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5480 -9.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0453 -9.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0338 -8.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3437 -7.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0500 -6.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0410 -5.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.7477 -5.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0239 -4.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.7409 -4.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4587 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1603 -5.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4630 -6.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1781 -7.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8385 -1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5579 -2.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.5520 -2.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8360 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1164 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1213 -0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4168 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7059 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7016 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4039 0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2612 -3.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.9657 -2.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6739 -3.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.6818 -4.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3953 -4.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9752 -4.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9772 -5.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2737 -5.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.6875 -5.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.0986 -4.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.2579 -1.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.9646 -2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5280 -1.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1686 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3835 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9466 -8.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.9771 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7413 -7.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1854 -7.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6929 -8.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2956 -8.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6740 -8.7218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9962 -8.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1969 -7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0030 -7.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9083 -11.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8444 -9.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1326 -9.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4290 -9.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7173 -9.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4371 -8.6834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.3345 -14.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3298 -15.6825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.2089 -10.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3101 -10.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 6
2 4 1 0
4 5 1 0
4 6 2 0
3 7 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
9 13 1 6
13 14 1 0
18 23 1 0
26 1 1 0
32 33 1 0
36 40 1 0
43 46 1 0
49 95 1 0
15 16 1 0
16 18 1 0
18 17 2 0
19 20 1 0
20 21 1 0
20 22 2 0
24 23 1 1
24 26 1 0
26 25 2 0
24 27 1 0
27 28 1 0
28 29 1 0
29 19 1 0
30 32 1 0
32 31 2 0
33 34 1 0
34 36 1 0
36 35 2 0
34 37 1 1
37 38 1 0
38 39 1 0
40 41 1 0
41 43 1 0
43 42 2 0
41 44 1 1
44 45 1 0
47 46 1 1
47 49 1 0
49 48 2 0
47 50 1 0
50 51 1 0
53 89 1 0
55 56 1 0
59 8 1 0
66 84 1 0
75 76 1 0
78 83 2 0
53 52 2 0
90 55 1 6
55 54 2 0
56 57 1 0
57 59 1 6
59 58 2 0
57 60 1 0
60 61 1 1
60 62 1 0
62 63 1 0
64 66 1 0
66 65 2 0
64 67 1 0
67 69 1 0
68 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
73 68 1 0
85 75 1 1
75 74 2 0
76 77 1 0
77 78 1 0
77 79 1 6
79 80 1 0
80 81 2 0
80 82 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 84 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 89 1 0
94 53 1 1
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 94 1 0
78 15 1 0
64 11 1 1
30 5 1 6
14 7 1 0
30 99 1 0
51100 1 0
100101 1 0
101102 1 0
102103 1 0
102104 2 0
39105 1 0
105106 1 0
99107 1 0
99108 1 1
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: 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: 1556.84 | Molecular Weight (Monoisotopic): 1555.7388 | 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. Swedberg JE, Wu G, Mahatmanto T, Durek T, Caradoc-Davies TT, Whisstock JC, Law RHP, Craik DJ.. (2019) Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma., 62 (2): [PMID:30520638] [10.1021/acs.jmedchem.8b01139] |
Source(1):