| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA520405
Max Phase: Preclinical
Molecular Formula: C21H25NO4S2
Molecular Weight: 419.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1SC[C@H](CN[C@@H]1COc2ccccc2SC1)OC(C)=O
Standard InChI: InChI=1S/C21H25NO4S2/c1-15(23)26-17(14-28-20-9-5-3-7-18(20)24-2)11-22-16-12-25-19-8-4-6-10-21(19)27-13-16/h3-10,16-17,22H,11-14H2,1-2H3/t16-,17+/m1/s1
Standard InChI Key: PMFBRRQGDIMBLJ-SJORKVTESA-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: 419.57 | Molecular Weight (Monoisotopic): 419.1225 | AlogP: 3.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.20 | CX LogP: 3.53 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.12 |
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):