| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA144898
Max Phase: Preclinical
Molecular Formula: C15H12O3
Molecular Weight: 240.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCc2ccc(OCc3ccccc3)cc21
Standard InChI: InChI=1S/C15H12O3/c16-15-14-8-13(7-6-12(14)10-18-15)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
Standard InChI Key: HUQHGGFJJGKEJU-UHFFFAOYSA-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 2058 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 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: 240.26 | Molecular Weight (Monoisotopic): 240.0786 | AlogP: 2.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.01 |
References
| 1. Gnerre C, Catto M, Leonetti F, Weber P, Carrupt PA, Altomare C, Carotti A, Testa B.. (2000) Inhibition of monoamine oxidases by functionalized coumarin derivatives: biological activities, QSARs, and 3D-QSARs., 43 (25): [PMID:11123983] [10.1021/jm001028o] |
| 2. Strydom B, Bergh JJ, Petzer JP.. (2013) Inhibition of monoamine oxidase by phthalide analogues., 23 (5): [PMID:23374869] [10.1016/j.bmcl.2013.01.003] |
Source
Source(1):