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ID: ALA205120
Max Phase: Preclinical
Molecular Formula: C17H14O3S2
Molecular Weight: 330.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
Standard InChI: InChI=1S/C17H14O3S2/c1-21-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(11-4-13)22(2,19)20/h3-4,6-11H,1-2H3
Standard InChI Key: LYLNGAGMHRAPQN-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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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: 330.43 | Molecular Weight (Monoisotopic): 330.0384 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -1.00 |
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):