| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386107
Max Phase: Preclinical
Molecular Formula: C22H16BrN3O4
Molecular Weight: 466.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21
Standard InChI: InChI=1S/C22H16BrN3O4/c1-29-7-6-26-10-15(14-8-12(23)9-24-20(14)26)18-19(22(28)25-21(18)27)16-11-30-17-5-3-2-4-13(16)17/h2-5,8-11H,6-7H2,1H3,(H,25,27,28)
Standard InChI Key: IOXBQQNEPQTXSK-UHFFFAOYSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 beta 11785 Activities
Associated Targets(non-human)
Glycogen synthase kinase-3 beta 81 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 466.29 | Molecular Weight (Monoisotopic): 465.0324 | AlogP: 3.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 1.53 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -0.64 |
References
| 1. Gunosewoyo H, Midzak A, Gaisina IN, Sabath EV, Fedolak A, Hanania T, Brunner D, Papadopoulos V, Kozikowski AP.. (2013) Characterization of maleimide-based glycogen synthase kinase-3 (GSK-3) inhibitors as stimulators of steroidogenesis., 56 (12): [PMID:23725591] [10.1021/jm400511s] |
Source
Source(1):