| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA372696
Max Phase: Preclinical
Molecular Formula: C24H25N5O2S
Molecular Weight: 447.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21
Standard InChI: InChI=1S/C24H25N5O2S/c1-28(2)13-14-29-21-8-4-3-7-20(21)27-22(24(29)31)26-18-11-9-17(10-12-18)23(30)25-16-19-6-5-15-32-19/h3-12,15H,13-14,16H2,1-2H3,(H,25,30)(H,26,27)
Standard InChI Key: HOJDJMCNIIMTBO-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: 447.56 | Molecular Weight (Monoisotopic): 447.1729 | AlogP: 3.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 3.16 | CX LogD: 2.60 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -2.12 |
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):