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ID: ALA3114412
Max Phase: Preclinical
Molecular Formula: C13H22ClNO4
Molecular Weight: 255.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1c(OCCCO)cccc1OCCCO
Standard InChI: InChI=1S/C13H21NO4.ClH/c14-10-11-12(17-8-2-6-15)4-1-5-13(11)18-9-3-7-16;/h1,4-5,15-16H,2-3,6-10,14H2;1H
Standard InChI Key: CKOSOTYHNWDCGO-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase B 2209 Activities
Protein-lysine 6-oxidase 17 Activities
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Amiloride-sensitive amine oxidase [copper-containing] 20 Activities
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Mus musculus 284745 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: 255.31 | Molecular Weight (Monoisotopic): 255.1471 | AlogP: 0.67 | #Rotatable Bonds: 9 |
| 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: 8.23 | CX LogP: -0.48 | CX LogD: -1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: 0.18 |
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):