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ID: ALA519718
Max Phase: Preclinical
Molecular Formula: C21H27NO3S2
Molecular Weight: 405.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC
Standard InChI: InChI=1S/C21H27NO3S2/c1-3-24-17(15-27-20-10-6-4-8-18(20)23-2)12-22-16-13-25-19-9-5-7-11-21(19)26-14-16/h4-11,16-17,22H,3,12-15H2,1-2H3/t16-,17+/m1/s1
Standard InChI Key: PSWSCRYCDNMXAA-SJORKVTESA-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: 405.59 | Molecular Weight (Monoisotopic): 405.1432 | AlogP: 4.34 | #Rotatable Bonds: 9 |
| 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: 4.09 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -0.38 |
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):