| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA196641
Max Phase: Preclinical
Molecular Formula: C22H18N4O4S
Molecular Weight: 434.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21
Standard InChI: InChI=1S/C22H18N4O4S/c27-19(28)13-26-18-6-2-1-5-17(18)25-20(22(26)30)24-15-9-7-14(8-10-15)21(29)23-12-16-4-3-11-31-16/h1-11H,12-13H2,(H,23,29)(H,24,25)(H,27,28)
Standard InChI Key: MAHHLYFOSVAMOE-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: 434.48 | Molecular Weight (Monoisotopic): 434.1049 | AlogP: 3.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.32 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: 1.77 | CX LogP: 2.48 | CX LogD: -0.75 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.98 |
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):