ID: ALA595312
PubChem CID: 46226500
Max Phase: Preclinical
Molecular Formula: C65H107N21O22S4
Molecular Weight: 1662.96
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O
Standard InChI: InChI=1S/C65H107N21O22S4/c1-6-30(4)49(60(103)72-31(5)50(93)75-34(20-45(67)88)52(95)78-36(21-46(68)89)62(105)84-16-8-12-42(84)58(101)77-35(22-48(91)92)53(96)76-33(19-29(2)3)51(94)82-41(28-112)64(107)108)83-57(100)40(27-111)81-59(102)43-13-9-17-85(43)63(106)44-14-10-18-86(44)61(104)32(11-7-15-71-65(69)70)74-54(97)37(24-87)79-56(99)39(26-110)80-55(98)38(25-109)73-47(90)23-66/h29-44,49,87,109-112H,6-28,66H2,1-5H3,(H2,67,88)(H2,68,89)(H,72,103)(H,73,90)(H,74,97)(H,75,93)(H,76,96)(H,77,101)(H,78,95)(H,79,99)(H,80,98)(H,81,102)(H,82,94)(H,83,100)(H,91,92)(H,107,108)(H4,69,70,71)/t30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-/m0/s1
Standard InChI Key: FIRBQKFGNFGBRC-NLBWWLDMSA-N
Molfile:
RDKit 2D
112114 0 0 0 0 0 0 0 0999 V2000
0.2716 -22.2216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -21.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1598 -21.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -20.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -20.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -19.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -20.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -20.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -18.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -18.5110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -19.7465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -18.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -18.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -18.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -18.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -17.6860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -17.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -17.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -16.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -16.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 -17.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -17.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -15.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -14.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -15.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -13.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 -16.0360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 -15.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -13.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -14.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -14.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -15.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -14.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 -15.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0149 -14.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5678 -15.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3444 -16.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1554 -16.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 -14.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9797 -13.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -13.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 -12.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1893 -12.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -12.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 -12.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7963 -13.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -12.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -11.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1893 -11.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9049 -12.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9049 -11.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1893 -10.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -9.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6164 -11.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3321 -11.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6164 -12.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3321 -12.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0477 -11.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7592 -11.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0477 -10.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3321 -9.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0477 -12.7268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0477 -13.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4748 -13.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3321 -13.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7592 -13.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7592 -14.7872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4748 -15.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7592 -16.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4748 -16.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1905 -14.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9019 -15.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9019 -16.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6176 -14.7872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1905 -16.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1905 -17.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7592 -17.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4748 -17.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9019 -17.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6176 -17.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6176 -16.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3333 -17.6769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4748 -18.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7936 -18.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5877 -18.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9701 -18.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0541 -19.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1231 -18.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8789 -19.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5579 -19.6769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9686 -20.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9712 -21.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5564 -21.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7956 -20.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2073 -21.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0302 -21.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7952 -21.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7335 -21.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3218 -20.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0826 -21.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4949 -20.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7299 -19.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3192 -18.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7314 -18.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4964 -18.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0841 -19.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2561 -19.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2576 -18.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8455 -18.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 -20.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0211 -20.3928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -18.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34 35 1 0
35 36 1 0
37 38 1 0
38 36 1 0
37 34 1 0
35 39 1 6
4 5 1 0
8 11 1 0
14 17 1 0
20 27 1 0
30 34 1 0
1 2 1 0
2 4 1 0
4 3 2 0
6 5 1 1
6 8 1 0
8 7 2 0
6 9 1 0
9 10 1 0
11 12 1 0
12 14 1 0
14 13 2 0
12 15 1 1
15 16 1 0
18 17 1 6
18 20 1 0
20 19 2 0
18 21 1 0
21 22 1 0
23 24 1 0
24 25 1 0
24 26 2 0
28 27 1 1
28 30 1 0
30 29 2 0
28 31 1 0
31 32 1 0
32 33 1 0
39 41 1 0
44 48 1 0
51 54 1 0
57 62 1 0
66 67 1 0
70 75 1 0
78 83 1 0
86 90 1 0
93 98 1 0
101106 1 0
39 40 2 0
41 42 1 0
42 44 1 1
44 43 2 0
42 45 1 0
46 47 1 0
47 45 1 0
46 41 1 0
49 48 1 1
49 51 1 0
51 50 2 0
49 52 1 0
52 53 1 0
54 55 1 0
55 57 1 1
57 56 2 0
55 58 1 0
58 59 1 6
58 60 1 0
60 61 1 0
62 63 1 0
63 66 1 0
66 64 2 0
63 65 1 6
67 68 1 0
68 70 1 0
70 69 2 0
68 71 1 1
71 72 1 0
72 73 2 0
72 74 1 0
76 75 1 1
76 78 1 0
78 77 2 0
76 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
83 84 1 0
84 86 1 1
86 85 2 0
84 87 1 0
88 89 1 0
89 87 1 0
88 83 1 0
91 90 1 1
91 93 1 0
93 92 2 0
91 94 1 0
94 95 1 0
95 96 2 0
95 97 1 0
99 98 1 6
99101 1 0
101100 2 0
99102 1 0
102103 1 0
103104 1 0
103105 1 0
107106 1 1
107109 1 0
109108 2 0
107110 1 0
110111 1 0
33 23 1 0
109112 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: Protein | 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: 1662.96 | Molecular Weight (Monoisotopic): 1661.6782 | 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. Turner M, Eidemiller S, Martin B, Narver A, Marshall J, Zemp L, Cornell KA, McIntosh JM, McDougal OM.. (2009) Structural basis for alpha-conotoxin potency and selectivity., 17 (16): [PMID:19628399] [10.1016/j.bmc.2009.07.005] |
Source(1):