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ID: ALA4226021
Max Phase: Preclinical
Molecular Formula: C22H25ClN2
Molecular Weight: 352.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1cccc(Cl)c1
Standard InChI: InChI=1S/C22H25ClN2/c1-17-8-9-22-21(12-17)19(15-24-10-3-2-4-11-24)16-25(22)14-18-6-5-7-20(23)13-18/h5-9,12-13,16H,2-4,10-11,14-15H2,1H3
Standard InChI Key: CFHXUOVTYQSVHV-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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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: 352.91 | Molecular Weight (Monoisotopic): 352.1706 | AlogP: 5.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 8.17 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.10 | CX LogP: 5.93 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.78 |
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] |
Source
Source(1):