| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206222
Max Phase: Preclinical
Molecular Formula: C20H27NO3
Molecular Weight: 329.44
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OCC1CC1)CC(CC1CCNCC1)C2=O
Standard InChI: InChI=1S/C20H27NO3/c1-23-18-11-17-15(10-19(18)24-12-14-2-3-14)9-16(20(17)22)8-13-4-6-21-7-5-13/h10-11,13-14,16,21H,2-9,12H2,1H3
Standard InChI Key: CJNVONKLRKSRAR-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4D 3546 Activities
Associated Targets(non-human)
Acetylcholinesterase 12221 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: | 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: 329.44 | Molecular Weight (Monoisotopic): 329.1991 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.56 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 2.88 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: 0.46 |
References
| 1. Liu J, Liu L, Zheng L, Feng KW, Wang HT, Xu JP, Zhou ZZ.. (2022) Discovery of novel 2,3-dihydro-1H-inden-1-ones as dual PDE4/AChE inhibitors with more potency against neuroinflammation for the treatment of Alzheimer's disease., 238 [PMID:35689855] [10.1016/j.ejmech.2022.114503] |
Source
Source(1):