| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199047
Max Phase: Preclinical
Molecular Formula: C26H22F3NO3
Molecular Weight: 453.46
Associated Items:
Representations
Canonical SMILES: O=C1OC(Cc2ccc(C(F)(F)F)cc2-c2ccccc2)c2ccc(N3CC[C@@H](O)C3)cc21
Standard InChI: InChI=1S/C26H22F3NO3/c27-26(28,29)18-7-6-17(22(13-18)16-4-2-1-3-5-16)12-24-21-9-8-19(14-23(21)25(32)33-24)30-11-10-20(31)15-30/h1-9,13-14,20,24,31H,10-12,15H2/t20-,24?/m1/s1
Standard InChI Key: LOCDQNSZRWNKPJ-CGHJUBPDSA-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: 453.46 | Molecular Weight (Monoisotopic): 453.1552 | AlogP: 5.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 1.12 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -0.24 |
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):