| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349654
Max Phase: Preclinical
Molecular Formula: C8H12F3NO6
Molecular Weight: 275.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(F)(F)F
Standard InChI: InChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-6-5(16)4(15)3(14)2(1-13)18-6/h2-6,13-16H,1H2,(H,12,17)/t2-,3+,4-,5-,6+/m0/s1
Standard InChI Key: XMUBEPVSEUVEBW-BYIBVSMXSA-N
Associated Targets(Human)
Brain glycogen phosphorylase 474 Activities
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: 275.18 | Molecular Weight (Monoisotopic): 275.0617 | AlogP: -2.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.25 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.23 | CX Basic pKa: | CX LogP: -2.09 | CX LogD: -2.86 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.38 | Np Likeness Score: 0.94 |
References
| 1. Somsák L, Kovács L, Tóth M, Osz E, Szilágyi L, Györgydeák Z, Dinya Z, Docsa T, Tóth B, Gergely P.. (2001) Synthesis of and a comparative study on the inhibition of muscle and liver glycogen phosphorylases by epimeric pairs of d-gluco- and d-xylopyranosylidene-spiro-(thio)hydantoins and N-(d-glucopyranosyl) amides., 44 (17): [PMID:11495595] [10.1021/jm010892t] |
Source
Source(1):