| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3350626
Max Phase: Preclinical
Molecular Formula: C21H28N11Na3O20P4
Molecular Weight: 881.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])NP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C21H31N11O20P4.3Na/c1-30-5-32(15-9(30)17(38)28-21(23)26-15)19-13(36)10(33)6(50-19)2-47-53(39,40)29-54(41,42)51-56(45,46)52-55(43,44)48-3-7-11(34)12(35)18(49-7)31-4-24-8-14(31)25-20(22)27-16(8)37;;;/h4-7,10-13,18-19,33-36H,2-3H2,1H3,(H10-,22,23,25,26,27,28,29,37,38,39,40,41,42,43,44,45,46);;;/q;3*+1/p-3/t6-,7-,10-,11-,12-,13-,18-,19-;;;/m1.../s1
Standard InChI Key: XJOIZQVXXBWUKX-KBNXXIEPSA-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: 881.43 | Molecular Weight (Monoisotopic): 881.0697 | AlogP: -5.49 | #Rotatable Bonds: 14 |
| Polar Surface Area: 470.53 | Molecular Species: ACID | HBA: 24 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 31 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.72 | CX Basic pKa: 0.48 | CX LogP: -10.65 | CX LogD: -18.95 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.04 | Np Likeness Score: 0.70 |
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):