| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5182153
Max Phase: Preclinical
Molecular Formula: C20H18F3NO3
Molecular Weight: 377.36
Associated Items:
Representations
Canonical SMILES: O=C1OC(Cc2ccc(C(F)(F)F)cc2)c2ccc(N3CC[C@@H](O)C3)cc21
Standard InChI: InChI=1S/C20H18F3NO3/c21-20(22,23)13-3-1-12(2-4-13)9-18-16-6-5-14(10-17(16)19(26)27-18)24-8-7-15(25)11-24/h1-6,10,15,18,25H,7-9,11H2/t15-,18?/m1/s1
Standard InChI Key: UAGVMICYRSNYFK-NNJIEVJOSA-N
Associated Targets(non-human)
Monoamine oxidase A 2058 Activities
Monoamine oxidase B 2209 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 377.36 | Molecular Weight (Monoisotopic): 377.1239 | AlogP: 3.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 1.12 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: -0.15 |
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):