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ID: ALA2022923
Max Phase: Preclinical
Molecular Formula: C18H21BrN2O
Molecular Weight: 280.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CNCc1cc2cc(OCc3ccccc3)ccc2n1C
Standard InChI: InChI=1S/C18H20N2O.BrH/c1-19-12-16-10-15-11-17(8-9-18(15)20(16)2)21-13-14-6-4-3-5-7-14;/h3-11,19H,12-13H2,1-2H3;1H
Standard InChI Key: SJSRXMCCRXASHK-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 12221 Activities
Butyrylcholinesterase 805 Activities
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Monoamine oxidase A 2058 Activities
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Monoamine oxidase B 2209 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: 280.37 | Molecular Weight (Monoisotopic): 280.1576 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.19 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.37 | CX LogP: 3.34 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.58 |
References
| 1. Samadi A, de los Ríos C, Bolea I, Chioua M, Iriepa I, Moraleda I, Bartolini M, Andrisano V, Gálvez E, Valderas C, Unzeta M, Marco-Contelles J.. (2012) Multipotent MAO and cholinesterase inhibitors for the treatment of Alzheimer's disease: synthesis, pharmacological analysis and molecular modeling of heterocyclic substituted alkyl and cycloalkyl propargyl amine., 52 [PMID:22503231] [10.1016/j.ejmech.2012.03.022] |
Source
Source(1):