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ID: ALA3114408
Max Phase: Preclinical
Molecular Formula: C13H22ClNO2
Molecular Weight: 223.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1cccc(OCCC)c1CN.Cl
Standard InChI: InChI=1S/C13H21NO2.ClH/c1-3-8-15-12-6-5-7-13(11(12)10-14)16-9-4-2;/h5-7H,3-4,8-10,14H2,1-2H3;1H
Standard InChI Key: GXTUEJWOFAOFEA-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: 223.32 | Molecular Weight (Monoisotopic): 223.1572 | AlogP: 2.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 2.54 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -0.29 |
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):