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ID: ALA4226275
Max Phase: Preclinical
Molecular Formula: C22H26N2
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1
Standard InChI: InChI=1S/C22H26N2/c1-18-10-11-22-21(14-18)20(16-23-12-6-3-7-13-23)17-24(22)15-19-8-4-2-5-9-19/h2,4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1H3
Standard InChI Key: BNGDBFOWOKKBKB-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated calcium channel 146 Activities
Serine/threonine protein phosphatase 2A, 55 kDa regulatory subunit B, alpha isoform 8 Activities
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SH-SY5Y 11521 Activities
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Associated Targets(non-human)
Glutamate NMDA receptor 6467 Activities
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Cortical neurone 598 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: 318.46 | Molecular Weight (Monoisotopic): 318.2096 | AlogP: 4.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 8.17 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 5.33 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -1.40 |
References
| 1. Gonzalez D, Arribas RL, Viejo L, Lajarin-Cuesta R, de Los Rios C.. (2018) Substituent effect of N-benzylated gramine derivatives that prevent the PP2A inhibition and dissipate the neuronal Ca2+ overload, as a multitarget strategy for the treatment of Alzheimer's disease., 26 (9): [PMID:29656989] [10.1016/j.bmc.2018.04.019] |
| 2. Lajarín-Cuesta R, Nanclares C, Arranz-Tagarro JA, González-Lafuente L, Arribas RL, Araujo de Brito M, Gandía L, de Los Ríos C.. (2016) Gramine Derivatives Targeting Ca(2+) Channels and Ser/Thr Phosphatases: A New Dual Strategy for the Treatment of Neurodegenerative Diseases., 59 (13): [PMID:27280380] [10.1021/acs.jmedchem.6b00478] |
Source
Source(1):