| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199590
Max Phase: Preclinical
Molecular Formula: C19H29NO2S
Molecular Weight: 335.51
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H]2CC[C@H](C)[C@H]3CC[C@@](C)(SC)[C@H](O)N23)cc1
Standard InChI: InChI=1S/C19H29NO2S/c1-13-5-10-17(14-6-8-15(22-3)9-7-14)20-16(13)11-12-19(2,23-4)18(20)21/h6-9,13,16-18,21H,5,10-12H2,1-4H3/t13-,16+,17+,18-,19+/m0/s1
Standard InChI Key: BNCOVXQTJHOJCY-QHWILLEASA-N
Associated Targets(Human)
U-937 7138 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 335.51 | Molecular Weight (Monoisotopic): 335.1919 | AlogP: 4.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 8.50 | CX LogP: 4.21 | CX LogD: 3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: 1.11 |
References
| 1. Rodrigues L, Tilve SG, Majik MS.. (2021) Synthetic access to thiolane-based therapeutics and biological activity studies., 224 [PMID:34237621] [10.1016/j.ejmech.2021.113659] |
Source
Source(1):