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ID: ALA486256
Max Phase: Preclinical
Molecular Formula: C20H25NO3S2
Molecular Weight: 391.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)OC
Standard InChI: InChI=1S/C20H25NO3S2/c1-22-16(14-26-19-9-5-3-7-17(19)23-2)11-21-15-12-24-18-8-4-6-10-20(18)25-13-15/h3-10,15-16,21H,11-14H2,1-2H3/t15-,16+/m1/s1
Standard InChI Key: GQTRVEGXRKPCQF-CVEARBPZSA-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: 391.56 | Molecular Weight (Monoisotopic): 391.1276 | AlogP: 3.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 39.72 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.59 | CX LogP: 3.73 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.30 |
References
| 1. Le Grand B, Pignier C, Létienne R, Cuisiat F, Rolland F, Mas A, Vacher B.. (2008) Sodium late current blockers in ischemia reperfusion: is the bullet magic?, 51 (13): [PMID:18529044] [10.1021/jm800100z] |
Source
Source(1):