| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2029550
Max Phase: Preclinical
Molecular Formula: C19H21FN2O2
Molecular Weight: 328.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
Standard InChI: InChI=1S/C19H21FN2O2/c1-14(15-5-3-2-4-6-15)22-19(23)16-7-9-18(10-8-16)24-13-17(20)11-12-21/h2-11,14H,12-13,21H2,1H3,(H,22,23)/b17-11+/t14-/m0/s1
Standard InChI Key: KGAGLEIGFBFXTH-MPMPPSQCSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
Monoamine oxidase A 11911 Activities
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Monoamine oxidase B 8835 Activities
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D-amino-acid oxidase 802 Activities
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Associated Targets(non-human)
Amine oxidase, copper containing 62 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: 328.39 | Molecular Weight (Monoisotopic): 328.1587 | AlogP: 3.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.56 | CX LogP: 2.54 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.90 |
References
| 1. Foot JS, Deodhar M, Turner CI, Yin P, van Dam EM, Silva DG, Olivieri A, Holt A, McDonald IA.. (2012) The discovery and development of selective 3-fluoro-4-aryloxyallylamine inhibitors of the amine oxidase activity of semicarbazide-sensitive amine oxidase/vascular adhesion protein-1 (SSAO/VAP-1)., 22 (12): [PMID:22595173] [10.1016/j.bmcl.2012.04.111] |
Source
Source(1):