| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3350619
Max Phase: Preclinical
Molecular Formula: C22H32N10O21P4
Molecular Weight: 896.44
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)OP(=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)nc(N)nc21
Standard InChI: InChI=1S/C22H32N10O21P4/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)20-14(46-2)12(34)8(50-20)4-48-55(40,41)52-57(44,45)53-56(42,43)51-54(38,39)47-3-7-11(33)13(35)19(49-7)31-5-25-9-15(31)26-21(23)28-17(9)36/h5-8,11-14,19-20,33-35H,3-4H2,1-2H3,(H9-,23,24,26,27,28,29,36,37,38,39,40,41,42,43,44,45)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Standard InChI Key: SWRUWEZAVNFOKT-XPWFQUROSA-N
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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 896.44 | Molecular Weight (Monoisotopic): 896.0694 | AlogP: -4.00 | #Rotatable Bonds: 15 |
| Polar Surface Area: 456.99 | Molecular Species: ACID | HBA: 26 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 31 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.57 | CX Basic pKa: 1.53 | CX LogP: -9.65 | CX LogD: -16.47 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.04 | Np Likeness Score: 0.90 |
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):