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ID: ALA194891
Max Phase: Preclinical
Molecular Formula: C19H18O6S
Molecular Weight: 374.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H18O6S/c1-23-17-11-14(12-18(24-2)19(17)25-3)16(20)10-7-13-5-8-15(9-6-13)26(4,21)22/h5-6,8-9,11-12H,1-4H3
Standard InChI Key: QUSHLFKUHGFZFA-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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Rattus norvegicus 775804 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: 374.41 | Molecular Weight (Monoisotopic): 374.0824 | AlogP: 2.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.41 |
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] |
Source
Source(1):