ID: ALA4214931
PubChem CID: 145973000
Max Phase: Preclinical
Molecular Formula: C61H94N20O17S5
Molecular Weight: 1539.88
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](Cc2cnc[nH]2)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/C61H94N20O17S5/c1-7-30(4)47-59(96)75-39(48(63)85)23-100-102-25-41-55(92)73-37(21-82)52(89)72-36(17-33-20-65-28-67-33)60(97)80-13-8-10-43(80)56(93)78-46(29(2)3)58(95)77-42(26-103-101-24-40(53(90)76-41)69-45(84)18-62)54(91)71-35(16-32-19-64-27-66-32)51(88)68-31(5)49(86)70-34(12-15-99-6)50(87)74-38(22-83)61(98)81-14-9-11-44(81)57(94)79-47/h19-20,27-31,34-44,46-47,82-83H,7-18,21-26,62H2,1-6H3,(H2,63,85)(H,64,66)(H,65,67)(H,68,88)(H,69,84)(H,70,86)(H,71,91)(H,72,89)(H,73,92)(H,74,87)(H,75,96)(H,76,90)(H,77,95)(H,78,93)(H,79,94)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1
Standard InChI Key: YOFFBQSXZXWXMF-HGBGRBMMSA-N
Molfile:
RDKit 2D
103108 0 0 0 0 0 0 0 0999 V2000
9.9078 -12.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2273 -12.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9177 -9.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8981 -12.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6838 -9.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6771 -13.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2860 -10.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3989 -12.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2265 -12.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5137 -11.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7787 -9.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6136 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6539 -11.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9495 -10.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2869 -10.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2544 -11.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5936 -10.9778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2853 -12.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6010 -13.2249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.3410 -13.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3400 -12.3398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8571 -11.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0932 -10.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 -11.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2621 -13.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6335 -11.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7297 -11.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8961 -9.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6865 -9.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5336 -10.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6669 -9.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2939 -10.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8384 -11.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3915 -13.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0701 -10.4332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2473 -10.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1725 -12.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 -10.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9692 -9.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6492 -11.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2296 -11.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4536 -12.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1202 -11.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0018 -13.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0462 -11.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2250 -12.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0811 -10.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6803 -11.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1532 -10.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0354 -12.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4539 -11.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8545 -11.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 -10.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3497 -10.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9528 -12.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6930 -9.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0075 -12.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3457 -10.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3821 -9.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0027 -11.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5083 -12.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0135 -10.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5565 -13.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5590 -12.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4137 -10.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8647 -10.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2798 -8.6598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23.0320 -12.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7845 -11.8855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1216 -11.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -11.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4368 -12.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1717 -12.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8393 -11.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2493 -12.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0668 -10.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7877 -11.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5017 -13.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0296 -11.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4736 -10.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9560 -11.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1177 -12.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6172 -13.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 -10.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 -10.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2492 -11.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2518 -11.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2938 -12.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7321 -10.9078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20.6724 -12.9315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6782 -11.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2804 -8.6617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 -13.2501 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0735 -10.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 -12.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0622 -12.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1332 -10.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 -10.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5138 -11.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0424 -11.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4919 -11.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2414 -10.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6330 -10.6213 0.0000 N 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 2 0
100101 1 0
101102 2 0
102103 1 0
103 99 1 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: 1539.88 | Molecular Weight (Monoisotopic): 1538.5709 | 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):