| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3415439
Max Phase: Preclinical
Molecular Formula: C22H23N2O3+
Molecular Weight: 363.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(C(=O)NCCc1ccccc1)[n+]1ccc2ccccc2c1
Standard InChI: InChI=1S/C22H22N2O3/c1-2-27-22(26)20(21(25)23-14-12-17-8-4-3-5-9-17)24-15-13-18-10-6-7-11-19(18)16-24/h3-11,13,15-16,20H,2,12,14H2,1H3/p+1
Standard InChI Key: CVWDHYDHJXQDIZ-UHFFFAOYSA-O
Associated Targets(non-human)
Monoamine oxidase A 484 Activities
Monoamine oxidase B 894 Activities
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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 |
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Properties
| Molecular Weight: 363.44 | Molecular Weight (Monoisotopic): 363.1703 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: | CX LogP: -0.79 | CX LogD: -0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.44 |
References
| 1. Abd El-Gaber MK, Hassan HY, Mahfouz NM, Farag HH, Bekhit AA.. (2015) Synthesis, biological investigation and molecular docking study of N-malonyl-1,2-dihydroisoquinoline derivatives as brain specific and shelf-stable MAO inhibitors., 93 [PMID:25732770] [10.1016/j.ejmech.2015.02.039] |
Source
Source(1):