| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA488296
Max Phase: Preclinical
Molecular Formula: C22H29NO3S2
Molecular Weight: 419.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCO[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC
Standard InChI: InChI=1S/C22H29NO3S2/c1-3-12-25-18(16-28-21-10-6-4-8-19(21)24-2)13-23-17-14-26-20-9-5-7-11-22(20)27-15-17/h4-11,17-18,23H,3,12-16H2,1-2H3/t17-,18+/m1/s1
Standard InChI Key: XTGYNIBAARSQAR-MSOLQXFVSA-N
Associated Targets(Human)
Sodium channel protein type V alpha subunit 3462 Activities
Associated Targets(non-human)
Atrium 63 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Heart 306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 419.61 | Molecular Weight (Monoisotopic): 419.1589 | AlogP: 4.73 | #Rotatable Bonds: 10 |
| 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: 4.61 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.42 |
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):