| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA382077
Max Phase: Preclinical
Molecular Formula: C22H20N4O3S
Molecular Weight: 420.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCO)c2=O)cc1
Standard InChI: InChI=1S/C22H20N4O3S/c27-12-11-26-19-6-2-1-5-18(19)25-20(22(26)29)24-16-9-7-15(8-10-16)21(28)23-14-17-4-3-13-30-17/h1-10,13,27H,11-12,14H2,(H,23,28)(H,24,25)
Standard InChI Key: YWEODAWUFFOIME-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: 420.49 | Molecular Weight (Monoisotopic): 420.1256 | AlogP: 3.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.80 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.97 |
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):