| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206103
Max Phase: Preclinical
Molecular Formula: C21H20F2N2O3
Molecular Weight: 386.40
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
Standard InChI: InChI=1S/C21H20F2N2O3/c1-12(26)24-14-6-7-25(11-14)15-3-4-16-17(10-15)21(27)28-20(16)9-13-2-5-18(22)19(23)8-13/h2-5,8,10,14,20H,6-7,9,11H2,1H3,(H,24,26)/t14-,20?/m1/s1
Standard InChI Key: WKQWXLIWWUHHIJ-QMRFKDRMSA-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: 386.40 | Molecular Weight (Monoisotopic): 386.1442 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 2.37 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -0.77 |
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):