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ID: ALA4218617
Max Phase: Preclinical
Molecular Formula: C21H23N3O
Molecular Weight: 333.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C21H23N3O/c1-16(2)19-10-8-17(9-11-19)14-21(25)22-20-12-13-24(23-20)15-18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3,(H,22,23,25)
Standard InChI Key: JZQCGQXYCJPQBB-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated T-type calcium channel alpha-1I subunit 425 Activities
Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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Voltage-gated T-type calcium channel alpha-1G subunit 1361 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: 333.44 | Molecular Weight (Monoisotopic): 333.1841 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 1.06 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.80 |
References
| 1. Bezençon O, Heidmann B, Siegrist R, Stamm S, Richard S, Pozzi D, Corminboeuf O, Roch C, Kessler M, Ertel EA, Reymond I, Pfeifer T, de Kanter R, Toeroek-Schafroth M, Moccia LG, Mawet J, Moon R, Rey M, Capeleto B, Fournier E.. (2017) Discovery of a Potent, Selective T-type Calcium Channel Blocker as a Drug Candidate for the Treatment of Generalized Epilepsies., 60 (23): [PMID:29116786] [10.1021/acs.jmedchem.7b01236] |
Source
Source(1):