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ID: ALA2417975
Max Phase: Preclinical
Molecular Formula: C22H24ClN3O2
Molecular Weight: 397.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(c2ccccc2)CC(=O)N(CN2CCN(c3cccc(Cl)c3)CC2)C1=O
Standard InChI: InChI=1S/C22H24ClN3O2/c1-22(17-6-3-2-4-7-17)15-20(27)26(21(22)28)16-24-10-12-25(13-11-24)19-9-5-8-18(23)14-19/h2-9,14H,10-13,15-16H2,1H3
Standard InChI Key: RHBAMPSISMRRJK-UHFFFAOYSA-N
Associated Targets(Human)
Sodium channel protein type II alpha subunit 504 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Vibrio harveyi 399 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: 397.91 | Molecular Weight (Monoisotopic): 397.1557 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.84 | CX LogP: 3.93 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.13 |
References
| 1. Kamiński K, Obniska J, Chlebek I, Liana P, Pękala E.. (2013) Synthesis and biological properties of new N-Mannich bases derived from 3-methyl-3-phenyl- and 3,3-dimethyl-succinimides. Part V., 66 [PMID:23777899] [10.1016/j.ejmech.2013.05.011] |
Source
Source(1):