| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA373082
Max Phase: Preclinical
Molecular Formula: C27H29N5O2S
Molecular Weight: 487.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCCCC3)c2=O)cc1
Standard InChI: InChI=1S/C27H29N5O2S/c33-26(28-19-22-7-6-18-35-22)20-10-12-21(13-11-20)29-25-27(34)32(17-16-31-14-4-1-5-15-31)24-9-3-2-8-23(24)30-25/h2-3,6-13,18H,1,4-5,14-17,19H2,(H,28,33)(H,29,30)
Standard InChI Key: TVUDGMKSVPODMY-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: 487.63 | Molecular Weight (Monoisotopic): 487.2042 | AlogP: 4.62 | #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: 7.85 | CX LogP: 4.01 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -2.02 |
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):