ID: ALA3617056
Chembl Id: CHEMBL3617056
PubChem CID: 71582572
Max Phase: Preclinical
Molecular Formula: C19H18Cl2FN3O4S
Molecular Weight: 474.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(COc2cnc(C3CC3)c(Cl)c2)cc1F
Standard InChI: InChI=1S/C19H18Cl2FN3O4S/c20-15-8-14(19(26)24-30(27,28)25-4-1-5-25)17(22)6-12(15)10-29-13-7-16(21)18(23-9-13)11-2-3-11/h6-9,11H,1-5,10H2,(H,24,26)
Standard InChI Key: MLYVMULYAYFYCD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 474.34 | Molecular Weight (Monoisotopic): 473.0379 | AlogP: 3.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.60 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.10 | CX Basic pKa: 3.16 | CX LogP: 2.49 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.53 |
| 1. de Lera Ruiz M, Kraus RL.. (2015) Voltage-Gated Sodium Channels: Structure, Function, Pharmacology, and Clinical Indications., 58 (18): [PMID:25927480] [10.1021/jm501981g] |
| 2. Kitano Y, Shinozuka T.. (2022) Inhibition of NaV1.7: the possibility of ideal analgesics., 13 (8.0): [PMID:36092147] [10.1039/d2md00081d] |
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