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ID: ALA4217744
Max Phase: Preclinical
Molecular Formula: C21H24N4O
Molecular Weight: 348.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Cn1ccc(NC(=O)Cc2ccc(N(C)C)cc2)n1
Standard InChI: InChI=1S/C21H24N4O/c1-16-6-4-5-7-18(16)15-25-13-12-20(23-25)22-21(26)14-17-8-10-19(11-9-17)24(2)3/h4-13H,14-15H2,1-3H3,(H,22,23,26)
Standard InChI Key: UEBHJCIAVNNZEN-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: 348.45 | Molecular Weight (Monoisotopic): 348.1950 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 4.89 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -2.08 |
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):