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ID: ALA564175
Max Phase: Preclinical
Molecular Formula: C19H22FNO2S2
Molecular Weight: 379.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc(F)c1O
Standard InChI: InChI=1S/C19H22FNO2S2/c1-13(11-24-18-8-4-5-15(20)19(18)22)9-21-14-10-23-16-6-2-3-7-17(16)25-12-14/h2-8,13-14,21-22H,9-12H2,1H3/t13-,14+/m0/s1
Standard InChI Key: YMBJDJPWPUCCGT-UONOGXRCSA-N
Associated Targets(Human)
Sodium channel protein type V alpha subunit 3462 Activities
Associated Targets(non-human)
Atrium 63 Activities
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Heart 306 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: 379.52 | Molecular Weight (Monoisotopic): 379.1076 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.18 | CX Basic pKa: 9.37 | CX LogP: 3.42 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.57 |
References
| 1. Le Grand B, Pignier C, Létienne R, Colpaert F, Cuisiat F, Rolland F, Mas A, Borras M, Vacher B.. (2009) Na+ currents in cardioprotection: better to be late., 52 (14): [PMID:19514733] [10.1021/jm900296e] |
Source
Source(1):