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ID: ALA561419
Max Phase: Preclinical
Molecular Formula: C21H25NO2S2
Molecular Weight: 387.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2c1OCC2
Standard InChI: InChI=1S/C21H25NO2S2/c1-15(13-25-20-8-4-5-16-9-10-23-21(16)20)11-22-17-12-24-18-6-2-3-7-19(18)26-14-17/h2-8,15,17,22H,9-14H2,1H3/t15-,17+/m0/s1
Standard InChI Key: YTIJTAJHGATKIA-DOTOQJQBSA-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: 387.57 | Molecular Weight (Monoisotopic): 387.1327 | AlogP: 4.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 30.49 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.33 | CX LogP: 4.46 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.35 |
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):