| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5187602
Max Phase: Preclinical
Molecular Formula: C20H19F2NO3
Molecular Weight: 359.37
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
Standard InChI: InChI=1S/C20H19F2NO3/c1-25-14-6-7-23(11-14)13-3-4-15-16(10-13)20(24)26-19(15)9-12-2-5-17(21)18(22)8-12/h2-5,8,10,14,19H,6-7,9,11H2,1H3/t14-,19?/m1/s1
Standard InChI Key: NORVIURVSAMEOB-MJTSIZKDSA-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 |
|---|
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: 359.37 | Molecular Weight (Monoisotopic): 359.1333 | AlogP: 3.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 1.14 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -0.48 |
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):