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ID: ALA561222
Max Phase: Preclinical
Molecular Formula: C20H26N2OS2
Molecular Weight: 374.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1N
Standard InChI: InChI=1S/C20H26N2OS2/c1-14(12-24-19-9-5-6-15(2)20(19)21)10-22-16-11-23-17-7-3-4-8-18(17)25-13-16/h3-9,14,16,22H,10-13,21H2,1-2H3/t14-,16+/m0/s1
Standard InChI Key: PFCIYLXAJNOREM-GOEBONIOSA-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: 374.58 | Molecular Weight (Monoisotopic): 374.1487 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.28 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 4.26 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.51 |
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):