ID: ALA284551
PubChem CID: 44279058
Max Phase: Preclinical
Molecular Formula: C42H70NNaO11
Molecular Weight: 766.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC1C(O)CC(OCCCOCOC2CC[C@@]3(C)C(=CCC4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)(C(=O)[O-])OC1[C@@H](O)[C@H](O)CO.[Na+]
Standard InChI: InChI=1S/C42H71NO11.Na/c1-25(2)9-7-10-26(3)31-13-14-32-30-12-11-28-21-29(15-17-40(28,5)33(30)16-18-41(31,32)6)52-24-51-19-8-20-53-42(39(49)50)22-34(46)36(43-27(4)45)38(54-42)37(48)35(47)23-44;/h11,25-26,29-38,44,46-48H,7-10,12-24H2,1-6H3,(H,43,45)(H,49,50);/q;+1/p-1/t26-,29?,30?,31+,32-,33-,34?,35+,36?,37-,38?,40-,41+,42?;/m0./s1
Standard InChI Key: CZIPVLLHOLGNGI-BAXYEUHCSA-M
Molfile:
RDKit 2D
58 61 0 0 0 0 0 0 0 0999 V2000
1.4542 -1.4417 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
-0.7583 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2792 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2792 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2542 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2417 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9292 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5917 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9417 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -4.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6167 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5667 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9542 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5667 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6167 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5917 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 -5.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9292 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9417 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2667 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 -2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 -3.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 -3.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9708 -2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9708 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2542 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1708 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9917 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5917 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3042 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2667 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9042 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5792 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2292 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0758 -1.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4724 -3.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8070 -0.8404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0
4 2 1 0
5 19 1 0
6 23 1 0
7 2 1 0
8 26 1 0
9 11 1 0
10 6 1 0
11 10 1 0
12 16 1 0
13 2 1 0
14 3 1 0
15 5 1 0
16 7 1 0
17 7 1 0
18 8 2 0
19 21 1 0
20 18 1 0
21 10 1 0
22 9 1 0
23 36 1 0
24 22 1 0
25 17 1 0
26 37 1 0
27 13 1 0
28 14 1 0
29 14 2 0
30 25 2 0
31 3 1 0
15 32 1 0
13 33 1 1
34 16 1 0
5 35 1 1
36 37 1 0
41 37 1 0
38 42 1 0
6 39 1 1
27 40 1 1
41 38 1 0
42 50 1 0
43 48 1 0
44 45 1 0
45 27 1 0
46 49 1 0
47 25 1 0
48 31 1 0
49 32 1 0
50 43 1 0
32 51 1 1
52 46 1 0
53 52 1 0
54 53 1 0
55 53 1 0
10 56 1 6
9 57 1 6
3 12 1 0
8 6 1 0
11 20 1 0
9 5 1 0
15 24 1 0
15 58 1 6
M CHG 2 1 1 28 -1
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: Small molecule | 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: 766.03 | Molecular Weight (Monoisotopic): 765.5027 | AlogP: 4.94 | #Rotatable Bonds: 18 |
| Polar Surface Area: 184.24 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.03 | CX Basic pKa: ┄ | CX LogP: 4.79 | CX LogD: 1.32 |
| Aromatic Rings: ┄ | Heavy Atoms: 54 | QED Weighted: 0.06 | Np Likeness Score: 1.79 |
| 1. Veeneman GH, Van Der Hulst RG, Van Boeckel CA, Philipsen RL, Ruigt G, Tonnaer JA, Van Delft TM, Konings PN. (1995) Synthesis of sialic acid-lipid conjugates and their neuritogenic effects on N1E.115 neuroblastoma cells, 5 (1): [10.1016/0960-894X(94)00450-T] |
Source(1):