| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199230
Max Phase: Preclinical
Molecular Formula: C20H27NOS
Molecular Weight: 329.51
Associated Items:
Representations
Canonical SMILES: C#CC[C@@]1(SC)CC[C@@H]2[C@@H](C)CC[C@H](c3ccccc3)N2[C@H]1O
Standard InChI: InChI=1S/C20H27NOS/c1-4-13-20(23-3)14-12-17-15(2)10-11-18(21(17)19(20)22)16-8-6-5-7-9-16/h1,5-9,15,17-19,22H,10-14H2,2-3H3/t15-,17+,18+,19-,20+/m0/s1
Standard InChI Key: JSJNKSSOOVWBRG-FAJAVTLNSA-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: 329.51 | Molecular Weight (Monoisotopic): 329.1813 | AlogP: 4.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 9.03 | CX LogP: 4.53 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: 0.88 |
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):