| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208534
Max Phase: Preclinical
Molecular Formula: C21H21NO3
Molecular Weight: 335.40
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC1CCCC1)C(=O)/C(=C/c1ccccn1)C2
Standard InChI: InChI=1S/C21H21NO3/c1-24-19-12-14-10-15(11-16-6-4-5-9-22-16)21(23)18(14)13-20(19)25-17-7-2-3-8-17/h4-6,9,11-13,17H,2-3,7-8,10H2,1H3/b15-11+
Standard InChI Key: OZCDCVSZLBDOBI-RVDMUPIBSA-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 |
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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 |
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Properties
| Molecular Weight: 335.40 | Molecular Weight (Monoisotopic): 335.1521 | AlogP: 4.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.44 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.13 |
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):