| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3408926
Max Phase: Preclinical
Molecular Formula: C25H22N4O3
Molecular Weight: 426.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)c1ccc(O)cc1
Standard InChI: InChI=1S/C25H22N4O3/c1-17(19-11-13-20(30)14-12-19)27-28-24(31)16-29-23-10-6-5-9-21(23)26-22(25(29)32)15-18-7-3-2-4-8-18/h2-14,30H,15-16H2,1H3,(H,28,31)/b27-17+
Standard InChI Key: IBLIJNULMVZBHH-WPWMEQJKSA-N
Associated Targets(Human)
Monoamine oxidase A 11911 Activities
Monoamine oxidase B 8835 Activities
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Associated Targets(non-human)
Monoamine oxidase A 484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monoamine oxidase B 894 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 426.48 | Molecular Weight (Monoisotopic): 426.1692 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: 1.51 | CX LogP: 3.28 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.16 |
References
| 1. Khattab SN, Abdel Moneim SA, Bekhit AA, El Massry AM, Hassan SY, El-Faham A, Ali Ahmed HE, Amer A.. (2015) Exploring new selective 3-benzylquinoxaline-based MAO-A inhibitors: design, synthesis, biological evaluation and docking studies., 93 [PMID:25707011] [10.1016/j.ejmech.2015.02.020] |
| 2. Jiang X, Wu K, Bai R, Zhang P, Zhang Y.. (2022) Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities., 229 [PMID:34998058] [10.1016/j.ejmech.2021.114085] |
Source
Source(1):