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ID: ALA509634
Max Phase: Preclinical
Molecular Formula: C22H29NO2S2
Molecular Weight: 403.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)C(C)C
Standard InChI: InChI=1S/C22H29NO2S2/c1-16(2)17(14-26-21-10-6-4-8-19(21)24-3)12-23-18-13-25-20-9-5-7-11-22(20)27-15-18/h4-11,16-18,23H,12-15H2,1-3H3/t17-,18+/m0/s1
Standard InChI Key: IPJBQLCNFFDPDU-ZWKOTPCHSA-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: 403.61 | Molecular Weight (Monoisotopic): 403.1640 | AlogP: 5.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 30.49 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 5.15 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.40 |
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):