| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196664
Max Phase: Preclinical
Molecular Formula: C20H20FNO3
Molecular Weight: 341.38
Associated Items:
Representations
Canonical SMILES: Cc1ccc(F)cc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
Standard InChI: InChI=1S/C20H20FNO3/c1-12-2-3-14(21)8-13(12)9-19-17-5-4-15(10-18(17)20(24)25-19)22-7-6-16(23)11-22/h2-5,8,10,16,19,23H,6-7,9,11H2,1H3/t16-,19?/m1/s1
Standard InChI Key: SWDIUHBIIMOIGU-VTBWFHPJSA-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 |
|---|
Properties
| Molecular Weight: 341.38 | Molecular Weight (Monoisotopic): 341.1427 | AlogP: 3.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 1.12 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.43 |
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):