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ID: ALA5274242
Max Phase: Preclinical
Molecular Formula: C20H19NS
Molecular Weight: 305.45
Associated Items:
Representations
Canonical SMILES: CSc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
Standard InChI: InChI=1S/C20H19NS/c1-22-17-11-9-15(10-12-17)18-14-21-13-5-8-19(21)20(18)16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3
Standard InChI Key: DCCWOUMTBFRHCJ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
Cyclooxygenase-2 13999 Activities
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Arachidonate 5-lipoxygenase 6568 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 305.45 | Molecular Weight (Monoisotopic): 305.1238 | AlogP: 5.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 4.93 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -0.65 |
References
| 1. Gouda AM, Abdelazeem AH.. (2016) An integrated overview on pyrrolizines as potential anti-inflammatory, analgesic and antipyretic agents., 114 [PMID:26994693] [10.1016/j.ejmech.2016.01.055] |
Source
Source(1):