ID: ALA4567871
PubChem CID: 155560466
Max Phase: Preclinical
Molecular Formula: C65H75Br4N11O2S
Molecular Weight: 1074.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCCCCCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Br-].[Br-].[Br-].[Br-]
Standard InChI: InChI=1S/C65H72N11O2S.4BrH/c1-73-36-26-45(27-37-73)60-49-18-20-51(67-49)61(46-28-38-74(2)39-29-46)53-22-24-55(69-53)63(56-25-23-54(70-56)62(52-21-19-50(60)68-52)47-30-40-75(3)41-31-47)48-32-42-76(43-33-48)35-15-11-9-7-5-4-6-8-10-14-34-66-59(77)17-13-12-16-58-64-57(44-79-58)71-65(78)72-64;;;;/h18-33,36-43,57-58,64H,4-17,34-35,44H2,1-3H3,(H2-2,66,67,68,69,70,71,72,77,78);4*1H/q+1;;;;/p-1/b60-49-,60-50-,61-51-,61-53-,62-52-,62-54-,63-55-,63-56-;;;;/t57-,58-,64-;;;;/m0..../s1
Standard InChI Key: XCOXJCDLJYDSQM-YCJAHECSSA-M
Molfile:
RDKit 2D
85 91 0 0 0 0 0 0 0 0999 V2000
2.3416 -19.0747 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -23.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 -23.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7937 -24.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -23.5363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 -22.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 -22.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -25.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8665 -25.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1275 -25.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -24.6662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 -25.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9294 -24.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9551 -23.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9344 -23.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1315 -22.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6535 -23.5175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1651 -24.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8806 -22.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8412 -21.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0037 -21.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7445 -21.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4203 -22.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1002 -21.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 -24.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4613 -21.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2592 -21.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8414 -21.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6268 -20.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8247 -20.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2461 -20.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4953 -25.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2562 -26.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8207 -26.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6247 -26.7684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8609 -25.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2948 -25.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -25.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -25.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 -25.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -26.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 -26.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 -26.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -21.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5506 -20.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 -20.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -20.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 -21.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 -21.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -27.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1908 -27.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -19.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2084 -19.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0059 -19.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5875 -19.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3851 -19.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9667 -18.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7642 -19.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3459 -18.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1433 -18.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7250 -18.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5225 -18.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1041 -17.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9016 -18.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4833 -17.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2807 -17.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8624 -17.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4967 -18.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6598 -17.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2415 -16.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0390 -16.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6207 -16.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2233 -15.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4894 -15.5517 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.8084 -15.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4389 -16.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0226 -17.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7529 -16.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6205 -15.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4898 -17.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0778 -17.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1860 -15.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3041 -18.6997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.5583 -28.2536 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
10.6124 -26.5078 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 2 1 0
6 7 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 8 2 0
10 13 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 14 1 0
16 19 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 20 1 0
24 19 2 0
18 13 2 0
12 25 1 0
22 7 2 0
4 25 2 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 26 1 0
19 26 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 32 1 0
13 32 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 38 1 0
25 38 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 44 1 0
7 44 1 0
41 50 1 0
35 51 1 0
47 52 1 0
29 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
72 71 1 6
72 76 1 0
75 73 1 0
73 74 1 0
74 72 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 75 1 0
78 80 2 0
76 81 1 1
75 82 1 1
M CHG 8 1 -1 29 1 35 1 41 1 47 1 83 -1 84 -1 85 -1
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: 1074.46 | Molecular Weight (Monoisotopic): 1073.5804 | 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. Ferino A, Nicoletto G, D'Este F, Zorzet S, Lago S, Richter SN, Tikhomirov A, Shchekotikhin A, Xodo LE.. (2020) Photodynamic Therapy for ras-Driven Cancers: Targeting G-Quadruplex RNA Structures with Bifunctional Alkyl-Modified Porphyrins., 63 (3): [PMID:31930916] [10.1021/acs.jmedchem.9b01577] |
Source(1):