| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350625
Max Phase: Preclinical
Molecular Formula: C22H30N11Na3O20P4
Molecular Weight: 895.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])NP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)O[C@H]1n1c[n+](C)c2c(=O)[nH]c(N)nc21.[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C22H33N11O20P4.3Na/c1-31-6-33(16-10(31)18(38)29-22(24)27-16)20-14(47-2)12(35)8(51-20)4-49-56(43,44)53-57(45,46)52-55(41,42)30-54(39,40)48-3-7-11(34)13(36)19(50-7)32-5-25-9-15(32)26-21(23)28-17(9)37;;;/h5-8,11-14,19-20,34-36H,3-4H2,1-2H3,(H10-,23,24,26,27,28,29,30,37,38,39,40,41,42,43,44,45,46);;;/q;3*+1/p-3/t7-,8-,11-,12-,13-,14-,19-,20-;;;/m1.../s1
Standard InChI Key: WLKSISQRJIDSDP-JJCYRVQFSA-K
Associated Targets(Human)
Scavenger mRNA-decapping enzyme DcpS 115 Activities
Eukaryotic translation initation factor 600 Activities
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Associated Targets(non-human)
Eukaryotic translation initiation factor 4E 100 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 895.46 | Molecular Weight (Monoisotopic): 895.0854 | AlogP: -4.84 | #Rotatable Bonds: 15 |
| Polar Surface Area: 459.53 | Molecular Species: ACID | HBA: 24 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 31 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -0.26 | CX Basic pKa: 0.66 | CX LogP: -10.01 | CX LogD: -18.31 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.04 | Np Likeness Score: 0.88 |
References
| 1. Rydzik AM, Kulis M, Lukaszewicz M, Kowalska J, Zuberek J, Darzynkiewicz ZM, Darzynkiewicz E, Jemielity J.. (2012) Synthesis and properties of mRNA cap analogs containing imidodiphosphate moiety--fairly mimicking natural cap structure, yet resistant to enzymatic hydrolysis., 20 (5): [PMID:22316555] [10.1016/j.bmc.2012.01.013] |
Source
Source(1):