| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179955
Max Phase: Preclinical
Molecular Formula: C21H19F2NO4
Molecular Weight: 387.38
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
Standard InChI: InChI=1S/C21H19F2NO4/c1-27-20(25)13-6-7-24(11-13)14-3-4-15-16(10-14)21(26)28-19(15)9-12-2-5-17(22)18(23)8-12/h2-5,8,10,13,19H,6-7,9,11H2,1H3/t13-,19?/m0/s1
Standard InChI Key: MBJNOZVIDSTPHW-YTJLLHSVSA-N
Associated Targets(non-human)
Monoamine oxidase B 2209 Activities
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: 387.38 | Molecular Weight (Monoisotopic): 387.1282 | AlogP: 3.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.43 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -0.68 |
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):