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ID: ALA535873
Max Phase: Preclinical
Molecular Formula: C11H15ClFNO2
Molecular Weight: 211.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=C\F)CN)cc1OC.Cl
Standard InChI: InChI=1S/C11H14FNO2.ClH/c1-14-10-4-3-8(5-11(10)15-2)9(6-12)7-13;/h3-6H,7,13H2,1-2H3;1H/b9-6-;
Standard InChI Key: KTOKADJRXBGOMY-BORNJIKYSA-N
Associated Targets(non-human)
Monoamine oxidase 439 Activities
Rattus norvegicus 775804 Activities
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Monoamine oxidase B 2209 Activities
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Monoamine oxidase A 2058 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: 211.24 | Molecular Weight (Monoisotopic): 211.1009 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 1.16 | CX LogD: -0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.83 | Np Likeness Score: -0.01 |
References
| 1. Bey P, Fozard J, Lacoste JM, McDonald IA, Zreika M, Palfreyman MG.. (1984) (E)-2-(3,4-dimethoxyphenyl)-3-fluoroallylamine: a selective, enzyme-activated inhibitor of type B monoamine oxidase., 27 (1): [PMID:6690689] [10.1021/jm00367a002] |
| 2. McDonald IA, Lacoste JM, Bey P, Palfreyman MG, Zreika M.. (1985) Enzyme-activated irreversible inhibitors of monoamine oxidase: phenylallylamine structure-activity relationships., 28 (2): [PMID:3968682] [10.1021/jm00380a007] |
Source
Source(1):