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ID: ALA4579005
Max Phase: Preclinical
Molecular Formula: C24H23F3N4O
Molecular Weight: 440.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(NC(=O)c2c(-c3cc(F)ccc3F)ccnc2N2CC[C@H](F)C2)cn1
Standard InChI: InChI=1S/C24H23F3N4O/c1-14(2)21-6-4-17(12-29-21)30-24(32)22-18(19-11-15(25)3-5-20(19)27)7-9-28-23(22)31-10-8-16(26)13-31/h3-7,9,11-12,14,16H,8,10,13H2,1-2H3,(H,30,32)/t16-/m0/s1
Standard InChI Key: HRGJTEFGFUJXIF-INIZCTEOSA-N
Associated Targets(Human)
Sodium channel protein type I alpha subunit 483 Activities
Sodium channel protein type II alpha subunit 504 Activities
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Sodium channel protein type III alpha subunit 275 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Sodium channel protein type VIII alpha subunit 249 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: 440.47 | Molecular Weight (Monoisotopic): 440.1824 | AlogP: 5.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.96 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.41 |
References
| 1. Miyazaki T, Kawasaki M, Suzuki A, Ito Y, Imanishi A, Maru T, Kawamoto T, Koike T.. (2019) Discovery of novel 4-phenyl-2-(pyrrolidinyl)nicotinamide derivatives as potent Nav1.1 activators., 29 (6): [PMID:30704812] [10.1016/j.bmcl.2019.01.023] |
Source
Source(1):