| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA486436
Max Phase: Preclinical
Molecular Formula: C19H23NO2S2
Molecular Weight: 361.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1SCCCN[C@@H]1COc2ccccc2SC1
Standard InChI: InChI=1S/C19H23NO2S2/c1-21-16-7-2-4-9-18(16)23-12-6-11-20-15-13-22-17-8-3-5-10-19(17)24-14-15/h2-5,7-10,15,20H,6,11-14H2,1H3/t15-/m1/s1
Standard InChI Key: CKOXBXDNXQLDEN-OAHLLOKOSA-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: 361.53 | Molecular Weight (Monoisotopic): 361.1170 | AlogP: 4.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 30.49 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 3.94 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -0.83 |
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):