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ID: ALA4549511
Max Phase: Preclinical
Molecular Formula: C26H20N2O2
Molecular Weight: 392.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C2C1C1c3ccccc3C2(/C=N/Cc2ccccc2)c2ccccc21
Standard InChI: InChI=1S/C26H20N2O2/c29-24-22-21-17-10-4-6-12-19(17)26(23(22)25(30)28-24,20-13-7-5-11-18(20)21)15-27-14-16-8-2-1-3-9-16/h1-13,15,21-23H,14H2,(H,28,29,30)/b27-15+
Standard InChI Key: DFDSFRIADGLKAL-JFLMPSFJSA-N
Associated Targets(Human)
Voltage-gated calcium channel 146 Activities
Glycogen synthase kinase-3 beta 11785 Activities
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Associated Targets(non-human)
Ileum 856 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: 392.46 | Molecular Weight (Monoisotopic): 392.1525 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 6.11 | CX LogP: 3.44 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: 0.12 |
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):