| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3604555
Max Phase: Preclinical
Molecular Formula: C12H20N5O13P3
Molecular Weight: 535.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
Standard InChI: InChI=1S/C12H20N5O13P3/c1-16-3-17(9-6(16)10(20)15-12(13)14-9)11-8(19)7(18)5(29-11)2-28-33(26,27)30-32(24,25)4-31(21,22)23/h3,5,7-8,11,18-19H,2,4H2,1H3,(H6-,13,14,15,20,21,22,23,24,25,26,27)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: KGQLLWOBQZCYNV-IOSLPCCCSA-N
Associated Targets(Human)
Eukaryotic translation initation factor 600 Activities
Scavenger mRNA-decapping enzyme DcpS 115 Activities
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Associated Targets(non-human)
Eukaryotic translation initiation factor 4E 100 Activities
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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: 535.24 | Molecular Weight (Monoisotopic): 535.0270 | AlogP: -3.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 283.95 | Molecular Species: ACID | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.38 | CX Basic pKa: 1.81 | CX LogP: -8.41 | CX LogD: -13.10 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.13 | Np Likeness Score: 1.01 |
References
| 1. Ziemniak M, Kowalska J, Lukaszewicz M, Zuberek J, Wnek K, Darzynkiewicz E, Jemielity J.. (2015) Phosphate-modified analogues of m(7)GTP and m(7)Gppppm(7)G-Synthesis and biochemical properties., 23 (17): [PMID:26264844] [10.1016/j.bmc.2015.07.052] |
Source
Source(1):