| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208071
Max Phase: Preclinical
Molecular Formula: C20H18F2N2O3
Molecular Weight: 372.37
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
Standard InChI: InChI=1S/C20H18F2N2O3/c21-16-4-1-11(7-17(16)22)8-18-14-3-2-13(9-15(14)20(26)27-18)24-6-5-12(10-24)19(23)25/h1-4,7,9,12,18H,5-6,8,10H2,(H2,23,25)/t12-,18?/m0/s1
Standard InChI Key: RSFVAAYKNUXYBQ-RSXQAXDFSA-N
Associated Targets(non-human)
Monoamine oxidase A 2058 Activities
Monoamine oxidase B 2209 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 |
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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: 372.37 | Molecular Weight (Monoisotopic): 372.1285 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 2.67 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -0.87 |
References
| 1. Liu K, Zhou S, Zhou J, Bo R, Wang X, Xu T, Yuan Y, Xu B.. (2022) Discovery of 3, 6-disubstituted isobenzofuran-1(3H)-ones as novel inhibitors of monoamine oxidases., 67 [PMID:35472505] [10.1016/j.bmcl.2022.128748] |
Source
Source(1):