ID: ALA4203278
PubChem CID: 145978460
Max Phase: Preclinical
Molecular Formula: C59H92N18O19S5
Molecular Weight: 1517.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
Standard InChI: InChI=1S/C59H92N18O19S5/c1-7-28(4)45-57(94)71-36(46(61)83)22-98-100-24-38-53(90)69-34(20-78)50(87)68-33(16-30-19-62-26-63-30)58(95)76-13-8-10-40(76)54(91)74-44(27(2)3)56(93)73-39(25-101-99-23-37(51(88)72-38)65-42(80)18-60)52(89)67-32(17-43(81)82)49(86)64-29(5)47(84)66-31(12-15-97-6)48(85)70-35(21-79)59(96)77-14-9-11-41(77)55(92)75-45/h19,26-29,31-41,44-45,78-79H,7-18,20-25,60H2,1-6H3,(H2,61,83)(H,62,63)(H,64,86)(H,65,80)(H,66,84)(H,67,89)(H,68,87)(H,69,90)(H,70,85)(H,71,94)(H,72,88)(H,73,93)(H,74,91)(H,75,92)(H,81,82)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1
Standard InChI Key: ZHYGWCVMUOCJLZ-HROUCQSLSA-N
Molfile:
RDKit 2D
101105 0 0 0 0 0 0 0 0999 V2000
9.8128 -12.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0994 -13.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 -10.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7536 -12.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4692 -10.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4749 -13.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0961 -11.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2461 -12.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1068 -12.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -11.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6838 -9.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4197 -13.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5507 -12.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8958 -10.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1796 -11.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0439 -11.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5110 -11.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1574 -12.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4772 -13.6129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.1924 -13.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1997 -12.7361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6425 -11.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0148 -10.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3053 -12.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0516 -14.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5427 -12.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6142 -12.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6815 -9.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4842 -10.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 -11.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5637 -10.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -11.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7022 -11.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2306 -13.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8513 -10.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1482 -10.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9743 -12.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2134 -11.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 -10.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5584 -11.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0315 -12.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2927 -12.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9427 -12.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8161 -14.0791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8398 -12.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1053 -13.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8747 -10.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5771 -11.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0665 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8166 -12.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3919 -11.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6275 -11.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8483 -10.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3126 -11.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7959 -12.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5981 -10.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8425 -12.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2261 -11.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2831 -9.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8377 -12.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3350 -13.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9474 -11.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3625 -13.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3774 -13.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3641 -11.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6583 -11.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0693 -9.0931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.8050 -12.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6607 -12.2858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0350 -12.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 -11.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2263 -12.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0644 -12.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7031 -12.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0388 -13.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8398 -11.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6722 -11.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3201 -13.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9553 -12.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 -11.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8115 -11.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9278 -12.8774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4025 -13.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0941 -11.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 -10.9246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0180 -12.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0331 -11.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 -12.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5463 -11.3206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20.4702 -13.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4925 -11.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1896 -9.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1887 -13.6381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9950 -11.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0141 -12.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8848 -12.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0466 -11.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 -10.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3576 -11.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8493 -11.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3533 -11.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54 85 1 6
73 27 1 0
50 87 1 0
72 50 1 0
49 56 1 0
31 59 2 0
4 8 1 0
63 44 1 0
69 18 1 0
64 78 2 0
27 9 1 0
43 91 1 0
30 10 1 0
88 1 1 0
70 26 1 0
13 73 1 0
40 84 2 0
30 94 1 0
94 23 2 0
97 40 1 0
75 72 1 6
6 25 1 0
47 66 1 0
36 31 1 0
30 62 1 6
12 63 1 6
9 46 2 0
70 88 1 0
96 64 1 0
61 96 1 0
54 24 1 0
25 83 1 0
53 3 2 0
52 76 1 1
40 26 1 0
14 65 1 1
56 36 1 0
18 74 1 0
42 34 1 6
5 47 1 0
93 19 1 0
80 62 1 0
90 75 1 0
5 35 1 6
22 16 2 0
18 2 1 6
47 29 2 0
27 77 1 1
11 56 2 0
21 4 1 0
53 65 1 0
6 90 1 0
77 15 1 0
64 82 1 0
13 48 2 0
75 83 1 0
91 89 1 0
24 93 1 0
89 7 1 0
22 35 1 0
54 53 1 0
74 21 1 0
57 60 2 0
72 45 2 0
9 69 1 0
37 90 1 0
32 71 2 0
77 58 1 0
5 28 1 0
95 1 1 0
87 52 1 0
42 57 1 0
82 12 1 0
26 95 1 0
52 86 1 0
38 98 1 0
96 43 1 1
39 92 1 0
95 13 1 6
2 19 1 0
86 68 1 0
14 39 1 0
97 17 1 1
57 61 1 0
14 80 1 0
94 17 1 0
55 42 1 0
97 49 1 0
12 37 1 0
32 85 1 0
8 20 2 0
8 55 1 0
59 11 1 0
87 22 1 6
98 32 1 0
74 33 2 0
37 41 2 0
80 51 2 0
10 79 1 0
28 67 1 0
92 67 1 0
4 81 1 1
81 99 1 0
99100 1 0
99101 2 0
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: 1517.83 | Molecular Weight (Monoisotopic): 1516.5390 | 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. Yu J, Zhu X, Harvey PJ, Kaas Q, Zhangsun D, Craik DJ, Luo S.. (2018) Single Amino Acid Substitution in α-Conotoxin TxID Reveals a Specific α3β4 Nicotinic Acetylcholine Receptor Antagonist., 61 (20): [PMID:30252466] [10.1021/acs.jmedchem.8b00967] |
Source(1):