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ID: ALA3114409
Max Phase: Preclinical
Molecular Formula: C15H26ClNO2
Molecular Weight: 251.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1cccc(OCCCC)c1CN.Cl
Standard InChI: InChI=1S/C15H25NO2.ClH/c1-3-5-10-17-14-8-7-9-15(13(14)12-16)18-11-6-4-2;/h7-9H,3-6,10-12,16H2,1-2H3;1H
Standard InChI Key: YPDFZLVMJUHPBI-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: 251.37 | Molecular Weight (Monoisotopic): 251.1885 | AlogP: 3.50 | #Rotatable Bonds: 9 |
| 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: 3.43 | CX LogD: 2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.68 | 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):