| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266532
Max Phase: Preclinical
Molecular Formula: C25H27ClN2S
Molecular Weight: 423.03
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Sc2ccccc2N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1
Standard InChI: InChI=1S/C25H27ClN2S/c1-19-7-12-24(20(2)17-19)29-25-6-4-3-5-23(25)28-15-13-27(14-16-28)18-21-8-10-22(26)11-9-21/h3-12,17H,13-16,18H2,1-2H3
Standard InChI Key: HZIUCCSXUSLUID-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: 423.03 | Molecular Weight (Monoisotopic): 422.1583 | AlogP: 6.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 7.47 | CX LogD: 7.39 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.48 |
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):