| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA196637
Max Phase: Preclinical
Molecular Formula: C20H16N4O2S
Molecular Weight: 376.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3nc2O)cc1
Standard InChI: InChI=1S/C20H16N4O2S/c25-19(21-12-15-4-3-11-27-15)13-7-9-14(10-8-13)22-18-20(26)24-17-6-2-1-5-16(17)23-18/h1-11H,12H2,(H,21,25)(H,22,23)(H,24,26)
Standard InChI Key: XUPYJTLUOLBBCD-UHFFFAOYSA-N
Associated Targets(Human)
Muscle glycogen phosphorylase 197 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: 376.44 | Molecular Weight (Monoisotopic): 376.0994 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 1.34 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.82 |
References
| 1. Dudash J, Zhang Y, Moore JB, Look R, Liang Y, Beavers MP, Conway BR, Rybczynski PJ, Demarest KT.. (2005) Synthesis and evaluation of 3-anilino-quinoxalinones as glycogen phosphorylase inhibitors., 15 (21): [PMID:16143521] [10.1016/j.bmcl.2005.07.021] |
Source
Source(1):