| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5206291
Max Phase: Preclinical
Molecular Formula: C21H20F3NO4
Molecular Weight: 407.39
Associated Items:
Representations
Canonical SMILES: Cc1cc(OC(F)(F)F)ccc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
Standard InChI: InChI=1S/C21H20F3NO4/c1-12-8-16(29-21(22,23)24)4-2-13(12)9-19-17-5-3-14(10-18(17)20(27)28-19)25-7-6-15(26)11-25/h2-5,8,10,15,19,26H,6-7,9,11H2,1H3/t15-,19?/m1/s1
Standard InChI Key: UJHPRBNEIQZLLA-NYRJJRHWSA-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 |
|---|
Properties
| Molecular Weight: 407.39 | Molecular Weight (Monoisotopic): 407.1344 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 1.12 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.78 | Np Likeness Score: -0.29 |
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):