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ID: ALA5272355
Max Phase: Preclinical
Molecular Formula: C24H25Cl3F2N2O4S
Molecular Weight: 581.90
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OCCC2(F)CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
Standard InChI: InChI=1S/C24H25Cl3F2N2O4S/c25-16-9-15(10-17(26)11-16)14-31-6-3-24(29,4-7-31)5-8-35-22-13-21(28)19(12-20(22)27)23(32)30-36(33,34)18-1-2-18/h9-13,18H,1-8,14H2,(H,30,32)
Standard InChI Key: VOOKXELDQCVPST-UHFFFAOYSA-N
Associated Targets(Human)
Sodium channel protein type IX alpha subunit 8393 Activities
Sodium channel protein type V alpha subunit 3462 Activities
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Sodium channel protein type IV alpha subunit 583 Activities
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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: 581.90 | Molecular Weight (Monoisotopic): 580.0569 | AlogP: 5.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.71 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 7.10 | CX LogP: 3.51 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.31 |
References
| 1. Ouyang X, Su M, Xue D, Dong L, Niu H, Li W, Liu Y, Wang K, Shao L.. (2023) Design, synthesis, and biological evaluation of acyl sulfonamide derivatives with spiro cycles as NaV1.7 inhibitors for antinociception., 86 [PMID:37137269] [10.1016/j.bmc.2023.117290] |
Source
Source(1):