| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2029545
Max Phase: Preclinical
Molecular Formula: C16H21FN2O2
Molecular Weight: 292.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC/C=C(/F)COc1ccc(C(=O)NC2CCCC2)cc1
Standard InChI: InChI=1S/C16H21FN2O2/c17-13(9-10-18)11-21-15-7-5-12(6-8-15)16(20)19-14-3-1-2-4-14/h5-9,14H,1-4,10-11,18H2,(H,19,20)/b13-9+
Standard InChI Key: XJTLIUXAOFUPSH-UKTHLTGXSA-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
| 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: 292.35 | Molecular Weight (Monoisotopic): 292.1587 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| 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: 1.75 | CX LogD: -0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.80 |
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):