| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176624
Max Phase: Preclinical
Molecular Formula: C22H23FN2O3
Molecular Weight: 382.44
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)cc2C)C1
Standard InChI: InChI=1S/C22H23FN2O3/c1-13-9-16(23)4-3-15(13)10-21-19-6-5-18(11-20(19)22(27)28-21)25-8-7-17(12-25)24-14(2)26/h3-6,9,11,17,21H,7-8,10,12H2,1-2H3,(H,24,26)/t17-,21?/m1/s1
Standard InChI Key: PPFBMGWIQRMOAP-OQHSHRKDSA-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: 382.44 | Molecular Weight (Monoisotopic): 382.1693 | AlogP: 3.30 | #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: | CX Basic pKa: 2.37 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -0.78 |
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):