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ID: ALA4558734
Max Phase: Preclinical
Molecular Formula: C20H16N2O3
Molecular Weight: 332.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc2c1C1c3ccccc3C2C2C(=O)NC(=O)C12
Standard InChI: InChI=1S/C20H16N2O3/c1-9(23)21-13-8-4-7-12-14-10-5-2-3-6-11(10)16(15(12)13)18-17(14)19(24)22-20(18)25/h2-8,14,16-18H,1H3,(H,21,23)(H,22,24,25)
Standard InChI Key: OZQOTOAAFVHBSB-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated calcium channel 146 Activities
Associated Targets(non-human)
Ileum 856 Activities
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Aorta 327 Activities
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Right atrium 265 Activities
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Left atrium 264 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 332.36 | Molecular Weight (Monoisotopic): 332.1161 | AlogP: 2.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -0.20 |
References
| 1. Bisi A, Arribas RL, Micucci M, Budriesi R, Feoli A, Castellano S, Belluti F, Gobbi S, de Los Rios C, Rampa A.. (2019) Polycyclic maleimide-based derivatives as first dual modulators of neuronal calcium channels and GSK-3β for Alzheimer's disease treatment., 163 [PMID:30530190] [10.1016/j.ejmech.2018.12.003] |
Source
Source(1):