| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277455
Max Phase: Preclinical
Molecular Formula: C20H26N2OS
Molecular Weight: 342.51
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Sc2ccccc2N2CCN(CCO)CC2)c(C)c1
Standard InChI: InChI=1S/C20H26N2OS/c1-16-7-8-19(17(2)15-16)24-20-6-4-3-5-18(20)22-11-9-21(10-12-22)13-14-23/h3-8,15,23H,9-14H2,1-2H3
Standard InChI Key: LXUAJXXKKVQCMV-UHFFFAOYSA-N
Associated Targets(Human)
Monocyte 474 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: 342.51 | Molecular Weight (Monoisotopic): 342.1766 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.14 | CX LogP: 4.45 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -1.29 |
References
| 1. Talmon M, Chaudhari RD, Suryavanshi H, Chowdhury N, Quaregna M, Pin A, Bagchi A, Biswas G, Fresu LG.. (2020) Design, synthesis and biological evaluation of vortioxetine derivatives as new COX-1/2 inhibitors in human monocytes., 28 (23.0): [PMID:32992247] [10.1016/j.bmc.2020.115760] |
Source
Source(1):