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ID: ALA5288162
Max Phase: Preclinical
Molecular Formula: C17H14F2N2O3S
Molecular Weight: 364.37
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
Standard InChI: InChI=1S/C17H14F2N2O3S/c1-10-9-21(12-5-3-4-11(18)6-12)16-8-15(19)14(7-13(10)16)17(22)20-25(2,23)24/h3-9H,1-2H3,(H,20,22)
Standard InChI Key: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Associated Targets(Human)
SCN9A Tclin Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (47 Activities)
SCN1A Tclin Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (42 Activities)
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SCN5A Tclin Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (42 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
Scn9a Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (47 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 364.37 | Molecular Weight (Monoisotopic): 364.0693 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.17 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.59 |
References
| 1. Karanjule N, Hayashi N, Suzuki S, Tsuda T, Tokumaru E, Tanaka K, Kimoto H, Domon Y, Takahashi S, Kubota K, Kitano Y, Yokoyama T, Koishi R, Fujiwara C, Inaba S, Asano D, Sakakura T, Takasuna K, Shinozuka T.. (2023) N-Aryl Indoles as a Novel Class of Potent NaV1.7 Inhibitors., 14 (6): [PMID:37312847] [10.1021/acsmedchemlett.3c00079] |
Source
Source(1):