ID: ALA3215309
PubChem CID: 90664025
Max Phase: Preclinical
Molecular Formula: C25H30N2Na8O38S8
Molecular Weight: 1231.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN(Cc1ccccc1)C(=O)CO[C@@H]1[C@H](OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])NCCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C25H38N2O38S8.8Na/c28-16(26-6-7-54-24-23(64-72(48,49)50)21(63-71(45,46)47)19(61-69(39,40)41)14(58-24)10-56-66(30,31)32)9-27(8-13-4-2-1-3-5-13)17(29)12-55-22-20(62-70(42,43)44)18(60-68(36,37)38)15(11-57-67(33,34)35)59-25(22)65-73(51,52)53;;;;;;;;/h1-5,14-15,18-25H,6-12H2,(H,26,28)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;;;;/q;8*+1/p-8/t14-,15+,18-,19+,20+,21-,22-,23+,24-,25-;;;;;;;;/m0......../s1
Standard InChI Key: OERCORZEMVQCEV-AYFYTEOLSA-F
Molfile:
RDKit 2D
81 75 0 0 0 0 0 0 0 0999 V2000
2.0036 -8.9277 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.9002 1.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4403 0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7707 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 -0.3268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 1.0764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 2.0119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5500 1.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2306 -2.8213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 -0.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7103 -0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0904 3.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 2.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 0.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0374 1.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1669 -0.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 2.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0405 2.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3567 -2.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 4.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5007 -3.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 -2.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 -1.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 -1.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0099 -0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -4.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 -0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 -4.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 -5.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 -5.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 -4.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 -5.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5240 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
8.5258 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
0.0000 -7.2777 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
1.0018 -7.2777 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
2.0036 -7.2777 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
0.0000 -8.9277 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
1.0018 -8.9277 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
3 8 1 0
4 8 1 0
5 2 1 0
6 2 1 0
7 3 1 0
8 29 1 6
9 17 1 0
10 24 1 0
11 23 1 0
12 27 1 0
13 25 1 0
14 26 1 0
15 33 1 0
16 34 1 0
4 17 1 6
18 4 1 0
19 18 1 0
20 6 1 0
21 5 1 0
22 20 1 0
2 23 1 6
3 24 1 1
5 25 1 1
6 26 1 1
7 27 1 6
28 60 1 0
29 61 1 0
30 28 1 0
20 31 1 1
19 32 1 6
33 32 1 0
34 31 1 0
35 9 1 0
36 11 1 0
37 14 1 0
38 10 1 0
39 13 1 0
40 12 1 0
41 15 1 0
42 16 1 0
43 65 1 0
44 9 2 0
45 9 2 0
46 10 2 0
47 11 2 0
48 12 2 0
49 13 2 0
50 14 2 0
51 10 2 0
52 14 2 0
53 11 2 0
54 13 2 0
55 12 2 0
56 15 2 0
57 16 2 0
58 15 2 0
59 16 2 0
60 43 1 0
61 30 1 0
62 28 1 0
63 30 2 0
64 43 2 0
65 68 1 0
21 66 1 1
67 62 1 0
68 69 1 0
69 66 1 0
70 67 2 0
71 67 1 0
72 71 2 0
73 70 1 0
74 72 1 0
22 21 1 0
73 74 2 0
7 19 1 0
M CHG 8 1 1 35 -1 36 -1 37 -1 38 -1 39 -1 40 -1 41 -1
M CHG 8 42 -1 75 1 76 1 77 1 78 1 79 1 80 1 81 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: 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: 1231.09 | Molecular Weight (Monoisotopic): 1229.8868 | 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. Liu L, Ping Li C, Cochran S, Ferro V.. (2004) Application of the four-component Ugi condensation for the preparation of sulfated glycoconjugate libraries., 14 (9): [PMID:15081013] [10.1016/j.bmcl.2004.02.017] |
Source(1):