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ID: ALA4216687
Max Phase: Preclinical
Molecular Formula: C21H22F2N4O2
Molecular Weight: 400.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(F)cc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)cc1F
Standard InChI: InChI=1S/C21H22F2N4O2/c1-26(2)16-6-4-14(5-7-16)12-20(28)24-19-8-9-27(25-19)13-15-10-17(22)21(29-3)18(23)11-15/h4-11H,12-13H2,1-3H3,(H,24,25,28)
Standard InChI Key: QVLLKIOUTFTWMC-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: 400.43 | Molecular Weight (Monoisotopic): 400.1711 | AlogP: 3.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 4.89 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.95 |
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):