| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178479
Max Phase: Preclinical
Molecular Formula: C20H17F2NO4
Molecular Weight: 373.36
Associated Items:
Representations
Canonical SMILES: O=C1OC(Cc2ccc(F)c(F)c2)c2ccc(N3CC[C@@H](C(=O)O)C3)cc21
Standard InChI: InChI=1S/C20H17F2NO4/c21-16-4-1-11(7-17(16)22)8-18-14-3-2-13(9-15(14)20(26)27-18)23-6-5-12(10-23)19(24)25/h1-4,7,9,12,18H,5-6,8,10H2,(H,24,25)/t12-,18?/m1/s1
Standard InChI Key: OIKRFVLTXKLVOW-GKOGFXNCSA-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: 373.36 | Molecular Weight (Monoisotopic): 373.1126 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 2.34 | CX LogP: 3.55 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: -0.60 |
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):