| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098082
Max Phase: Preclinical
Molecular Formula: C13H17N3O4
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C13H17N3O4/c14-9-11(19)10(18)8(5-17)20-12(9)13-15-6-3-1-2-4-7(6)16-13/h1-4,8-12,17-19H,5,14H2,(H,15,16)/t8-,9-,10-,11-,12-/m1/s1
Standard InChI Key: LYIYMLSLDLTKMD-LZQZFOIKSA-N
Associated Targets(non-human)
Glycogen phosphorylase, muscle form 1331 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: 279.30 | Molecular Weight (Monoisotopic): 279.1219 | AlogP: -0.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 8.27 | CX LogP: -1.38 | CX LogD: -2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: 0.48 |
References
| 1. Bokor É, Kyriakis E, Solovou TGA, Koppány C, Kantsadi AL, Szabó KE, Szakács A, Stravodimos GA, Docsa T, Skamnaki VT, Zographos SE, Gergely P, Leonidas DD, Somsák L.. (2017) Nanomolar Inhibitors of Glycogen Phosphorylase Based on β-d-Glucosaminyl Heterocycles: A Combined Synthetic, Enzyme Kinetic, and Protein Crystallography Study., 60 (22): [PMID:28925695] [10.1021/acs.jmedchem.7b01056] |
Source
Source(1):