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ID: ALA205131
Max Phase: Preclinical
Molecular Formula: C19H18O3S
Molecular Weight: 326.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
Standard InChI: InChI=1S/C19H18O3S/c1-3-4-15-5-10-17(11-6-15)19(20)14-9-16-7-12-18(13-8-16)23(2,21)22/h5-8,10-13H,3-4H2,1-2H3
Standard InChI Key: QXJCAFJJYYZPAY-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
5-lipoxygenase 33 Activities
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Seed lipoxygenase-1 463 Activities
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Cyclooxygenase-2 1953 Activities
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Prostaglandin G/H synthase (cyclooxygenase) 160 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: 326.42 | Molecular Weight (Monoisotopic): 326.0977 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.62 |
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):