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ID: ALA5196906
Max Phase: Preclinical
Molecular Formula: C11H13ClFNO
Molecular Weight: 193.22
Associated Items:
Representations
Canonical SMILES: Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1
Standard InChI: InChI=1S/C11H12FNO.ClH/c12-6-9(7-13)11-5-8-3-1-2-4-10(8)14-11;/h1-4,6,11H,5,7,13H2;1H/b9-6+;/t11-;/m1./s1
Standard InChI Key: LERSIUPHHFRESY-CGQRBHBASA-N
Associated Targets(Human)
Retina-specific amine oxidase, copper containing 42 Activities
Monoamine oxidase B 8835 Activities
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Monoamine oxidase A 11911 Activities
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D-amino-acid oxidase 802 Activities
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Lysyl oxidase homolog 2 834 Activities
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Lysine-specific histone demethylase 1 3916 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Amine oxidase, copper containing 122 Activities
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Monoamine oxidase B 346 Activities
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Protein-lysine 6-oxidase 34 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 193.22 | Molecular Weight (Monoisotopic): 193.0903 | AlogP: 1.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.29 | CX LogP: 1.36 | CX LogD: -0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.78 | Np Likeness Score: 0.24 |
References
| 1. Foot JS, Buson A, Deodhar M, Findlay AD, Robertson AD, Turner CI, Yow T, Zhou W, Jarolimek W.. (2022) Combining monoamine oxidase B and semicarbazide-sensitive amine oxidase enzyme inhibition to address inflammatory disease., 74 [PMID:35973549] [10.1016/j.bmcl.2022.128942] |
Source
Source(1):