| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280103
Max Phase: Preclinical
Molecular Formula: C20H24N2O2S
Molecular Weight: 356.49
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Sc2ccccc2N2CCN(CC(=O)O)CC2)c(C)c1
Standard InChI: InChI=1S/C20H24N2O2S/c1-15-7-8-18(16(2)13-15)25-19-6-4-3-5-17(19)22-11-9-21(10-12-22)14-20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
Standard InChI Key: KELZEQFJNAUNES-UHFFFAOYSA-N
Associated Targets(Human)
Monocyte 474 Activities
Cyclooxygenase-1 9233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 356.49 | Molecular Weight (Monoisotopic): 356.1558 | AlogP: 3.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.78 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.08 | CX Basic pKa: 6.46 | CX LogP: 2.39 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -1.32 |
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):