| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3604540
Max Phase: Preclinical
Molecular Formula: C12H32N9O12P3S
Molecular Weight: 551.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
Standard InChI: InChI=1S/C12H20N5O12P3S.4H3N/c1-16-3-17(9-6(16)10(20)15-12(13)14-9)11-8(19)7(18)5(28-11)2-27-32(26,33)29-31(24,25)4-30(21,22)23;;;;/h3,5,7-8,11,18-19H,2,4H2,1H3,(H6-,13,14,15,20,21,22,23,24,25,26,33);4*1H3/t5-,7-,8-,11-,32+;;;;/m1..../s1
Standard InChI Key: QZXONQZSODVTLZ-HDDHONQVSA-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)
Serum 96 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 551.30 | Molecular Weight (Monoisotopic): 551.0042 | AlogP: -2.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 263.72 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.78 | CX Basic pKa: 2.07 | CX LogP: -7.86 | CX LogD: -11.42 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.11 | Np Likeness Score: 0.83 |
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):