| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA452550
Max Phase: Preclinical
Molecular Formula: C26H27NO4S2
Molecular Weight: 481.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)OC(=O)c1ccccc1
Standard InChI: InChI=1S/C26H27NO4S2/c1-29-22-11-5-7-13-24(22)33-18-21(31-26(28)19-9-3-2-4-10-19)15-27-20-16-30-23-12-6-8-14-25(23)32-17-20/h2-14,20-21,27H,15-18H2,1H3/t20-,21+/m1/s1
Standard InChI Key: FTKQUYJTJLSNKZ-RTWAWAEBSA-N
Associated Targets(non-human)
Atrium 63 Activities
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: 481.64 | Molecular Weight (Monoisotopic): 481.1382 | AlogP: 5.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.20 | CX LogP: 5.59 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -0.37 |
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):