| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1277321
Max Phase: Preclinical
Molecular Formula: C15H20FN3O4S
Molecular Weight: 357.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H20FN3O4S/c1-2-10-11(20)12(21)13(22)14(23-10)18-15(24)19-17-7-8-3-5-9(16)6-4-8/h3-7,10-14,20-22H,2H2,1H3,(H2,18,19,24)/b17-7+/t10-,11-,12+,13-,14-/m1/s1
Standard InChI Key: LHWNEDABKKCTIO-XUYIYWCOSA-N
Associated Targets(Human)
Muscle glycogen phosphorylase 197 Activities
Associated Targets(non-human)
Glycogen phosphorylase, muscle form 1331 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 357.41 | Molecular Weight (Monoisotopic): 357.1159 | AlogP: -0.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: 2.02 | CX LogP: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.29 | Np Likeness Score: -0.58 |
References
| 1. Alexacou KM, Tenchiu Deleanu AC, Chrysina ED, Charavgi MD, Kostas ID, Zographos SE, Oikonomakos NG, Leonidas DD.. (2010) The binding of β-d-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: A new class of inhibitors., 18 (22): [PMID:20947361] [10.1016/j.bmc.2010.09.039] |
Source
Source(1):