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ID: ALA203459
Max Phase: Preclinical
Molecular Formula: C18H16O5S
Molecular Weight: 344.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC
Standard InChI: InChI=1S/C18H16O5S/c1-22-17-11-7-14(12-18(17)23-2)16(19)10-6-13-4-8-15(9-5-13)24(3,20)21/h4-5,7-9,11-12H,1-3H3
Standard InChI Key: OZHWLRKHAHPLNY-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
Cyclooxygenase-2 1953 Activities
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5-lipoxygenase 33 Activities
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Seed lipoxygenase-1 463 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: 344.39 | Molecular Weight (Monoisotopic): 344.0718 | AlogP: 2.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.60 |
References
| 1. 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):