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ID: ALA364739
Max Phase: Preclinical
Molecular Formula: C16H12O4S
Molecular Weight: 300.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(C#CC(=O)c2cccc(O)c2)cc1
Standard InChI: InChI=1S/C16H12O4S/c1-21(19,20)15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-6,8-9,11,17H,1H3
Standard InChI Key: SPIXUCBYSFERMW-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
Cyclooxygenase-2 1953 Activities
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Seed lipoxygenase-1 463 Activities
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5-lipoxygenase 33 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 300.33 | Molecular Weight (Monoisotopic): 300.0456 | AlogP: 2.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.79 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -0.46 |
References
| 1. Rao PN, Chen QH, Knaus EE.. (2005) Synthesis and biological evaluation of 1,3-diphenylprop-2-yn-1-ones as dual inhibitors of cyclooxygenases and lipoxygenases., 15 (21): [PMID:16143531] [10.1016/j.bmcl.2005.07.036] |
| 2. Rao PN, Chen QH, Knaus EE.. (2006) Synthesis and structure-activity relationship studies of 1,3-diarylprop-2-yn-1-ones: dual inhibitors of cyclooxygenases and lipoxygenases., 49 (5): [PMID:16509583] [10.1021/jm0510474] |
| 3. Aparoy P, Kumar Reddy K, Kalangi SK, Chandramohan Reddy T, Reddanna P.. (2010) Pharmacophore modeling and virtual screening for designing potential 5-lipoxygenase inhibitors., 20 (3): [PMID:20045317] [10.1016/j.bmcl.2009.12.047] |
Source
Source(1):