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ID: ALA2022934
Max Phase: Preclinical
Molecular Formula: C20H22N6
Molecular Weight: 346.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCN1CCc2nc3nc(N4CCCCC4)c(C#N)cc3c(N)c2C1
Standard InChI: InChI=1S/C20H22N6/c1-2-7-25-10-6-17-16(13-25)18(22)15-11-14(12-21)20(24-19(15)23-17)26-8-4-3-5-9-26/h1,11H,3-10,13H2,(H2,22,23,24)
Standard InChI Key: UQPSZGFXWACLJE-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: 346.44 | Molecular Weight (Monoisotopic): 346.1906 | AlogP: 2.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.25 | CX LogP: 2.06 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.54 |
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):