| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA196529
Max Phase: Preclinical
Molecular Formula: C23H22N4O2S
Molecular Weight: 418.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21
Standard InChI: InChI=1S/C23H22N4O2S/c1-15(2)27-20-8-4-3-7-19(20)26-21(23(27)29)25-17-11-9-16(10-12-17)22(28)24-14-18-6-5-13-30-18/h3-13,15H,14H2,1-2H3,(H,24,28)(H,25,26)
Standard InChI Key: NEQGXEYGWMJCLS-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: 418.52 | Molecular Weight (Monoisotopic): 418.1463 | AlogP: 4.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.59 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -2.07 |
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):