| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Gwennpaullone
ID: ALA5280328
Chembl Id: CHEMBL5280328
Max Phase: Preclinical
Molecular Formula: C20H22BrN3O2
Molecular Weight: 416.32
Associated Items:
Names and Identifiers
Canonical SMILES: NCCCCOc1ccc2c(c1)C1Nc3ccc(Br)cc3C1CC(=O)N2
Standard InChI: InChI=1S/C20H22BrN3O2/c21-12-3-5-17-14(9-12)15-11-19(25)23-18-6-4-13(26-8-2-1-7-22)10-16(18)20(15)24-17/h3-6,9-10,15,20,24H,1-2,7-8,11,22H2,(H,23,25)
Standard InChI Key: KXZJFKBQRMFGSY-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Gsk3b Glycogen synthase kinase-3 beta (53 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 416.32 | Molecular Weight (Monoisotopic): 415.0895 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.38 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.20 | CX LogP: 2.61 | CX LogD: 0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.23 |
References
| 1. Akunuri R, Vadakattu M, Bujji S, Veerareddy V, Madhavi YV, Nanduri S.. (2021) Fused-azepinones: Emerging scaffolds of medicinal importance., 220 [PMID:33901899] [10.1016/j.ejmech.2021.113445] |
Source
Source(1):