| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4447565
Max Phase: Preclinical
Molecular Formula: C13H9NO2S2
Molecular Weight: 275.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1
Standard InChI: InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-
Standard InChI Key: QREKGPHPIGGKCE-FLIBITNWSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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THP-1 (11052 Activities)
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Associated Targets(non-human)
PTGS1 Cyclooxygenase-1 (5266 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pparg Peroxisome proliferator-activated receptor gamma (40 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 275.35 | Molecular Weight (Monoisotopic): 275.0075 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.33 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: -1.84 |
References
| 1. Elzahhar PA, Alaaeddine R, Ibrahim TM, Nassra R, Ismail A, Chua BSK, Frkic RL, Bruning JB, Wallner N, Knape T, von Knethen A, Labib H, El-Yazbi AF, Belal ASF.. (2019) Shooting three inflammatory targets with a single bullet: Novel multi-targeting anti-inflammatory glitazones., 167 [PMID:30818268] [10.1016/j.ejmech.2019.02.034] |
Source
Source(1):