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ID: ALA5289676
Max Phase: Preclinical
Molecular Formula: C18H25ClFN5O2S2
Molecular Weight: 462.02
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCNC[C@H]2CCCN2)cc1F
Standard InChI: InChI=1S/C18H25ClFN5O2S2/c19-14-10-17(29(26,27)25-18-24-8-9-28-18)15(20)11-16(14)23-6-2-1-5-21-12-13-4-3-7-22-13/h8-11,13,21-23H,1-7,12H2,(H,24,25)/t13-/m1/s1
Standard InChI Key: ANLDPIQLMLMNRA-CYBMUJFWSA-N
Associated Targets(Human)
SCN1A Tclin Sodium channel protein type I alpha subunit (483 Activities)
SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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SCN9A Tclin Sodium channel protein type IX alpha subunit (8393 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: 462.02 | Molecular Weight (Monoisotopic): 461.1122 | AlogP: 3.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 95.15 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.50 | CX Basic pKa: 10.63 | CX LogP: 1.24 | CX LogD: 0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.67 |
References
| 1. Kitano Y, Shinozuka T.. (2022) Inhibition of NaV1.7: the possibility of ideal analgesics., 13 (8.0): [PMID:36092147] [10.1039/d2md00081d] |
Source
Source(1):