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ID: ALA551698
Max Phase: Preclinical
Molecular Formula: C20H25NO3S2
Molecular Weight: 391.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O
Standard InChI: InChI=1S/C20H25NO3S2/c1-14(12-25-19-9-5-7-17(23-2)20(19)22)10-21-15-11-24-16-6-3-4-8-18(16)26-13-15/h3-9,14-15,21-22H,10-13H2,1-2H3/t14-,15+/m0/s1
Standard InChI Key: CFGOROLVNZALOQ-LSDHHAIUSA-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: 4.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.72 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 9.18 | CX LogP: 3.59 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.25 |
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):