ID: ALA2448597
PubChem CID: 136260431
Max Phase: Preclinical
Molecular Formula: C64H64N8O2Zn
Molecular Weight: 977.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(CCCC)cc41)-c1cccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)c1-3)c1ccc(CCCC)cc21.[Zn]
Standard InChI: InChI=1S/C64H64N8O2.Zn/c1-5-8-12-37-17-22-46-50(33-37)59-65-55(46)67-60-52-35-39(14-10-7-3)19-24-48(52)57(69-60)71-62-54-40(15-11-16-49(54)58(72-62)70-61-51-34-38(13-9-6-2)18-23-47(51)56(66-59)68-61)27-31-64(74)32-29-53-45-25-20-41-36-42(73)21-26-43(41)44(45)28-30-63(53,64)4;/h11,15-19,21-24,26,33-36,44-45,53,73-74H,5-10,12-14,20,25,28-30,32H2,1-4H3,(H2,65,66,67,68,69,70,71,72);/t44-,45-,53+,63+,64-;/m1./s1
Standard InChI Key: PHXNOXYRMOUFGV-VHWJLHSUSA-N
Molfile:
RDKit 2D
78 89 0 0 0 0 0 0 0 0999 V2000
15.0268 -5.9223 0.0000 Zn 0 0 0 0 0 15 0 0 0 0 0 0
15.6166 -6.9732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5592 -4.9652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0237 -6.4427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1236 -5.3736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9205 -7.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2924 -6.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4430 -7.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8962 -4.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2796 -7.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7244 -4.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2903 -4.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9084 -5.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4632 -7.8700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1820 -5.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6858 -3.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0589 -6.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1069 -7.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7182 -6.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6018 -7.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0883 -4.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2717 -3.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8807 -8.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4742 -5.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5739 -4.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9031 -5.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8852 -5.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1642 -6.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4527 -5.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4137 -4.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9019 -6.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1349 -4.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6928 -4.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7167 -6.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6886 -8.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6988 -7.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1851 -4.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4641 -5.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8559 -3.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4879 -7.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6583 -6.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1461 -7.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8639 -8.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2988 -5.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8626 -9.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0136 -5.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5272 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2897 -8.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1521 -5.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4168 -7.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9695 -7.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2664 -7.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6956 -4.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7228 -4.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5655 -9.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3049 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2866 -9.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3369 -3.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9211 -4.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5868 -2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8657 -2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4250 -8.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9829 -9.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7757 -3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8109 -9.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9882 -10.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3898 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3719 -10.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8288 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6911 -10.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6730 -11.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4529 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7578 -10.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4213 -6.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1685 -5.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8633 -6.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0
7 4 1 0
8 2 2 0
9 3 2 0
10 2 1 0
11 3 1 0
12 5 1 0
13 5 1 0
14 6 1 0
15 7 1 0
16 12 2 0
17 13 2 0
18 6 2 0
19 7 2 0
20 8 1 0
21 12 1 0
22 9 1 0
23 10 1 0
24 13 1 0
25 11 1 0
26 33 1 0
27 26 1 0
28 27 1 0
29 38 1 0
30 32 3 0
31 19 1 0
32 39 1 0
33 30 1 1
34 29 1 0
35 18 1 0
36 34 2 0
37 26 1 0
38 37 1 0
39 25 1 0
40 31 2 0
41 49 1 0
42 28 1 0
43 35 2 0
44 24 1 0
45 23 1 0
46 34 1 0
47 21 1 0
48 20 1 0
49 33 1 0
50 42 1 0
51 36 1 0
52 54 1 0
33 53 1 6
54 46 2 0
55 44 2 0
56 45 2 0
57 22 1 0
58 48 2 0
59 47 2 0
26 60 1 1
61 52 1 0
62 57 2 0
63 39 2 0
64 43 1 0
65 58 1 0
66 59 1 0
67 64 1 0
68 65 1 0
69 66 1 0
70 67 1 0
71 69 1 0
72 68 1 0
73 72 1 0
74 71 1 0
75 70 1 0
21 24 2 0
17 8 1 0
16 9 1 0
19 18 1 0
15 11 2 0
14 10 2 0
25 22 2 0
23 20 2 0
59 55 1 0
40 43 1 0
63 62 1 0
56 58 1 0
41 27 1 0
29 28 1 0
50 36 1 0
52 51 2 0
29 76 1 6
28 77 1 1
27 78 1 6
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: 977.27 | Molecular Weight (Monoisotopic): 976.5152 | AlogP: 14.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.38 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 0.01 | CX LogP: 15.92 | CX LogD: 15.92 |
| Aromatic Rings: 8 | Heavy Atoms: 74 | QED Weighted: 0.10 | Np Likeness Score: 0.43 |
| 1. Khan EH, Ali H, Tian H, Rousseau J, Tessier G, Shafiullah, van Lier JE.. (2003) Synthesis and biological activities of phthalocyanine-estradiol conjugates., 13 (7): [PMID:12657265] [10.1016/s0960-894x(03)00120-3] |
Source(1):