ID: ALA4206157
PubChem CID: 145975171
Max Phase: Preclinical
Molecular Formula: C64H96N18O17S5
Molecular Weight: 1549.92
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](Cc2ccccc2)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/C64H96N18O17S5/c1-7-33(4)50-62(97)76-42(51(66)86)27-101-103-29-44-58(93)74-40(25-83)55(90)73-39(22-36-24-67-31-68-36)63(98)81-18-11-15-46(81)59(94)79-49(32(2)3)61(96)78-45(30-104-102-28-43(56(91)77-44)70-48(85)23-65)57(92)72-38(21-35-13-9-8-10-14-35)54(89)69-34(5)52(87)71-37(17-20-100-6)53(88)75-41(26-84)64(99)82-19-12-16-47(82)60(95)80-50/h8-10,13-14,24,31-34,37-47,49-50,83-84H,7,11-12,15-23,25-30,65H2,1-6H3,(H2,66,86)(H,67,68)(H,69,89)(H,70,85)(H,71,87)(H,72,92)(H,73,90)(H,74,93)(H,75,88)(H,76,97)(H,77,91)(H,78,96)(H,79,94)(H,80,95)/t33-,34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-/m0/s1
Standard InChI Key: DHUOFTJYDQTLAH-CHMWQERFSA-N
Molfile:
RDKit 2D
104109 0 0 0 0 0 0 0 0999 V2000
9.7385 -12.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0581 -12.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 -10.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7289 -12.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5146 -10.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5079 -13.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1168 -10.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2255 -12.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0573 -12.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3445 -11.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6095 -9.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4444 -12.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4847 -11.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7844 -10.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1177 -10.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0852 -11.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4243 -11.1264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1161 -12.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4318 -13.3735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.1718 -13.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1708 -12.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6879 -11.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9240 -10.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1774 -11.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0929 -13.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4643 -11.7725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5605 -11.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7269 -9.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5173 -9.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3644 -11.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4976 -9.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -10.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6692 -11.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2223 -13.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9009 -10.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0781 -10.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0032 -12.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -10.9089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 -10.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4841 -11.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0604 -12.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2844 -12.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9510 -11.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8326 -13.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8770 -11.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0558 -12.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9119 -10.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5110 -11.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9840 -10.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8662 -12.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -11.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6853 -11.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 -10.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -10.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7836 -12.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5238 -9.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8383 -12.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1765 -11.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2129 -9.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8335 -11.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3391 -12.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8443 -10.7650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3873 -13.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3897 -12.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2444 -11.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6955 -10.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1106 -8.8084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.8628 -12.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6153 -12.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 -12.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1049 -11.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2676 -12.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0025 -12.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6701 -12.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0801 -12.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8976 -10.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6185 -11.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3325 -13.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8645 -12.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 -11.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7867 -11.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9444 -12.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4479 -13.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0240 -10.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -10.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0758 -11.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0826 -11.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1246 -12.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5629 -11.0564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20.5032 -13.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5049 -11.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1112 -8.8103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 -13.3987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9042 -10.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9439 -12.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8930 -12.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9640 -10.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 -10.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3411 -11.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8361 -11.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3900 -11.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4482 -10.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9481 -10.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3962 -10.7692 0.0000 C 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
103104 2 0
104 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: 1549.92 | Molecular Weight (Monoisotopic): 1548.5804 | 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):