| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA370173
Max Phase: Preclinical
Molecular Formula: C26H27N5O3S
Molecular Weight: 489.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCOCC3)c2=O)cc1
Standard InChI: InChI=1S/C26H27N5O3S/c32-25(27-18-21-4-3-17-35-21)19-7-9-20(10-8-19)28-24-26(33)31(12-11-30-13-15-34-16-14-30)23-6-2-1-5-22(23)29-24/h1-10,17H,11-16,18H2,(H,27,32)(H,28,29)
Standard InChI Key: HGCYNEZZLJDDFB-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: 489.60 | Molecular Weight (Monoisotopic): 489.1835 | AlogP: 3.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.70 | CX LogP: 2.94 | CX LogD: 2.93 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -2.15 |
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):