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ID: ALA3114411
Max Phase: Preclinical
Molecular Formula: C11H18ClNO4
Molecular Weight: 227.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1c(OCCO)cccc1OCCO
Standard InChI: InChI=1S/C11H17NO4.ClH/c12-8-9-10(15-6-4-13)2-1-3-11(9)16-7-5-14;/h1-3,13-14H,4-8,12H2;1H
Standard InChI Key: YLDYPHWLWAPXCI-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Monoamine oxidase B 2209 Activities
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Protein-lysine 6-oxidase 17 Activities
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Amiloride-sensitive amine oxidase [copper-containing] 20 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: 227.26 | Molecular Weight (Monoisotopic): 227.1158 | AlogP: -0.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.22 | CX LogP: -0.60 | CX LogD: -1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: 0.10 |
References
| 1. Lucchesini F, Pocci M, Alfei S, Bertini V, Buffoni F.. (2014) Synthesis of 2,6-disubstituted benzylamine derivatives as reversible selective inhibitors of copper amine oxidases., 22 (5): [PMID:24529308] [10.1016/j.bmc.2014.01.037] |
Source
Source(1):