ID: ALA1923953
Max Phase: Preclinical
Molecular Formula: C6H7MgO9P
Molecular Weight: 256.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)([O-])[O-].[Mg+2]
Standard InChI: InChI=1S/C6H9O9P.Mg/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+2/p-2/t2-,4+;/m0./s1
Standard InChI Key: ACFGRWJEQJVZTM-LEJBHHMKSA-L
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: 256.10 | Molecular Weight (Monoisotopic): 255.9984 | AlogP: -1.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 153.75 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.81 | CX Basic pKa: | CX LogP: -2.57 | CX LogD: -9.28 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.29 | Np Likeness Score: 2.34 |
References
| 1. Kato E, Sasaki Y, Takahashi N.. (2011) Sodium dl-α-tocopheryl-6-O-phosphate inhibits PGE₂ production in keratinocytes induced by UVB, IL-1β and peroxidants., 19 (21): [PMID:21945458] [10.1016/j.bmc.2011.08.067] |
Source
Source(1):