| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205251
Max Phase: Preclinical
Molecular Formula: C22H20F3NO4
Molecular Weight: 419.40
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(C(F)(F)F)cc2)C1
Standard InChI: InChI=1S/C22H20F3NO4/c1-29-20(27)14-8-9-26(12-14)16-6-7-17-18(11-16)21(28)30-19(17)10-13-2-4-15(5-3-13)22(23,24)25/h2-7,11,14,19H,8-10,12H2,1H3/t14-,19?/m0/s1
Standard InChI Key: LTJATBVCYRIZGX-KTQQKIMGSA-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: 419.40 | Molecular Weight (Monoisotopic): 419.1344 | AlogP: 4.16 | #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: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -0.46 |
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):